PubChemLite - (3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-30-ethyl-33-[(1r,2r,4e)-1-hydroxy-2-methylhex-4-en-1-yl]-9-(2-hydroxy-2-methylpropyl)-6,18,24-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,28-octamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (C61H109N11O13)

Structural Information

Molecular Formula

SMILES

CC[C@H]1C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C

InChI

InChI=1S/C61H109N11O13/c1-24-26-27-38(13)50(74)49-54(78)65-41(25-2)56(80)67(18)32-46(73)64-42(28-33(3)4)52(76)66-47(36(9)10)59(83)68(19)43(29-34(5)6)53(77)62-39(14)51(75)63-40(15)55(79)70(21)45(31-61(16,17)85)58(82)69(20)44(30-35(7)8)57(81)71(22)48(37(11)12)60(84)72(49)23/h24,26,33-45,47-50,74,85H,25,27-32H2,1-23H3,(H,62,77)(H,63,75)(H,64,73)(H,65,78)(H,66,76)/b26-24+/t38-,39+,40-,41+,42+,43+,44+,45+,47+,48+,49+,50-/m1/s1

InChIKey

MKDBJZSSZKCAQL-AKQVMVHGSA-N

Compound name

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,28-octamethyl-6,18,24-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

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]+	1204.827976	344.6
[M+Na]+	1226.809918	345.7
[M-H]-	1202.813424	333.4
[M+NH4]+	1221.854523	339.1
[M+K]+	1242.783858	309.9
[M+H-H2O]+	1186.817960	313.0
[M+HCOO]-	1248.818901	338.6
[M+CH3COO]-	1262.834551	339.8
[M+Na-2H]-	1224.795366	344.6
[M]+	1203.82015142	347.5
[M]-	1203.82124858	347.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1204.827976

344.6

[M+Na]+

1226.809918

345.7

[M-H]-

1202.813424

333.4

[M+NH4]+

1221.854523

339.1

[M+K]+

1242.783858

309.9

[M+H-H2O]+

1186.817960

313.0

[M+HCOO]-

1248.818901

338.6

[M+CH3COO]-

1262.834551

339.8

[M+Na-2H]-

1224.795366

344.6

[M]+

1203.82015142

347.5

[M]-

1203.82124858

347.5

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

(3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-30-ethyl-33-[(1r,2r,4e)-1-hydroxy-2-methylhex-4-en-1-yl]-9-(2-hydroxy-2-methylpropyl)-6,18,24-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,28-octamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe