PubChemLite - [4-[(1s,2s)-1,2-dihydroxy-2-[(3s,6s,9s,11r,15s,18r,20r,21r,24s,25s,26s)-11,20,21,25-tetrahydroxy-3,15-bis[(1r)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl]phosphonic acid (C58H74N7O19P)

Structural Information

Molecular Formula

SMILES

CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)[P+](O)(O)[O-])O)O)[C@@H](C)O)C)O)O)O

InChI

InChI=1S/C58H74N7O19P/c1-5-6-7-24-84-39-20-16-35(17-21-39)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(73)59-41-26-43(69)54(76)63-56(78)47-48(70)29(2)27-65(47)58(80)45(31(4)67)61-55(77)46(50(72)49(71)36-18-22-40(23-19-36)85(81,82)83)62-53(75)42-25-38(68)28-64(42)57(79)44(30(3)66)60-52(41)74/h8-23,29-31,38,41-50,54,66-72,76H,5-7,24-28H2,1-4H3,(H,59,73)(H,60,74)(H,61,77)(H,62,75)(H,63,78)(H2,81,82,83)/t29-,30+,31+,38+,41+,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1

InChIKey

SWQRKRLTIQOFLG-QVKWKKFVSA-N

Compound name

[4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl]phosphonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1204.4850	297.3
[M+Na]+	1226.4669	304.3
[M-H]-	1202.4704	297.1
[M+NH4]+	1221.5115	299.0
[M+K]+	1242.4409	289.3
[M+H-H2O]+	1186.4750	269.7
[M+HCOO]-	1248.4759	299.1
[M+CH3COO]-	1262.4916	301.2
[M+Na-2H]-	1224.4524	312.1
[M]+	1203.4772	320.7
[M]-	1203.4782	320.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1204.4850

297.3

[M+Na]+

1226.4669

304.3

[M-H]-

1202.4704

297.1

[M+NH4]+

1221.5115

299.0

[M+K]+

1242.4409

289.3

[M+H-H2O]+

1186.4750

269.7

[M+HCOO]-

1248.4759

299.1

[M+CH3COO]-

1262.4916

301.2

[M+Na-2H]-

1224.4524

312.1

[M]+

1203.4772

320.7

[M]-

1203.4782

320.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

[4-[(1s,2s)-1,2-dihydroxy-2-[(3s,6s,9s,11r,15s,18r,20r,21r,24s,25s,26s)-11,20,21,25-tetrahydroxy-3,15-bis[(1r)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl]phosphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe