PubChemLite - (4s)-5-[[(2s,5s,8r,11r,12r,15s,18s,21r)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-[[(2s,3s)-2-hydroxy-3-methylpentanoyl]amino]-5-oxopentanoic acid (C54H71N7O16)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1[C@H](OC(=O)[C@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CC3=CC=C(C=C3)O)O)CC4=CC=C(C=C4)OC)C)CC5=CC=C(C=C5)O)C(C)C)C)O

InChI

InChI=1S/C54H71N7O16/c1-8-29(4)46(67)51(72)55-37(22-24-43(65)66)47(68)59-45-30(5)77-54(75)44(28(2)3)58-49(70)40(26-32-11-17-35(63)18-12-32)60(6)53(74)41(27-33-13-19-36(76-7)20-14-33)61-42(64)23-21-38(52(61)73)56-48(69)39(57-50(45)71)25-31-9-15-34(62)16-10-31/h9-20,28-30,37-42,44-46,62-64,67H,8,21-27H2,1-7H3,(H,55,72)(H,56,69)(H,57,71)(H,58,70)(H,59,68)(H,65,66)/t29-,30+,37-,38-,39-,40-,41-,42+,44+,45+,46-/m0/s1

InChIKey

JRWABASHXVMVPY-UKWUABHESA-N

Compound name

(4S)-5-[[(2S,5S,8R,11R,12R,15S,18S,21R)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]-5-oxopentanoic 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]+	1074.5030	318.7
[M+Na]+	1096.4849	320.4
[M-H]-	1072.4884	314.1
[M+NH4]+	1091.5295	317.2
[M+K]+	1112.4589	298.7
[M+H-H2O]+	1056.4930	290.1
[M+HCOO]-	1118.4939	317.0
[M+CH3COO]-	1132.5096	318.9
[M+Na-2H]-	1094.4704	334.4
[M]+	1073.4952	336.7
[M]-	1073.4962	336.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1074.5030

318.7

[M+Na]+

1096.4849

320.4

[M-H]-

1072.4884

314.1

[M+NH4]+

1091.5295

317.2

[M+K]+

1112.4589

298.7

[M+H-H2O]+

1056.4930

290.1

[M+HCOO]-

1118.4939

317.0

[M+CH3COO]-

1132.5096

318.9

[M+Na-2H]-

1094.4704

334.4

[M]+

1073.4952

336.7

[M]-

1073.4962

336.7

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

(4s)-5-[[(2s,5s,8r,11r,12r,15s,18s,21r)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-[[(2s,3s)-2-hydroxy-3-methylpentanoyl]amino]-5-oxopentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe