PubChemLite - Schembl17712538 (C26H43NO6)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C

InChI

InChI=1S/C26H43NO6/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-17-12-21(29)26(33)13-16(28)8-11-25(26,3)20(17)9-10-24(18,19)2/h15-21,28-29,33H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17+,18-,19+,20+,21-,24-,25-,26+/m1/s1

InChIKey

PVXZQUUYXFMXMF-ABSIFXOISA-N

Compound name

2-[[(4R)-4-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic 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]+	466.31633	212.7
[M+Na]+	488.29827	212.8
[M-H]-	464.30177	209.8
[M+NH4]+	483.34287	228.1
[M+K]+	504.27221	208.6
[M+H-H2O]+	448.30631	209.2
[M+HCOO]-	510.30725	212.2
[M+CH3COO]-	524.32290	233.0
[M+Na-2H]-	486.28372	208.6
[M]+	465.30850	205.1
[M]-	465.30960	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.31633

212.7

[M+Na]+

488.29827

212.8

[M-H]-

464.30177

209.8

[M+NH4]+

483.34287

228.1

[M+K]+

504.27221

208.6

[M+H-H2O]+

448.30631

209.2

[M+HCOO]-

510.30725

212.2

[M+CH3COO]-

524.32290

233.0

[M+Na-2H]-

486.28372

208.6

[M]+

465.30850

205.1

[M]-

465.30960

205.1

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

Schembl17712538

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe