PubChemLite - Chembl458914 (C27H48O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)CO)[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/C27H48O4/c1-17(16-28)6-5-7-18(2)21-8-9-22-20-14-24(30)27(31)15-19(29)10-13-26(27,4)23(20)11-12-25(21,22)3/h17-24,28-31H,5-16H2,1-4H3/t17?,18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1

InChIKey

PFYSRSDOSXYIFG-DUNVRISLSA-N

Compound name

(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

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]+	437.36254	214.2
[M+Na]+	459.34448	214.9
[M-H]-	435.34798	211.5
[M+NH4]+	454.38908	231.6
[M+K]+	475.31842	208.9
[M+H-H2O]+	419.35252	209.9
[M+HCOO]-	481.35346	212.8
[M+CH3COO]-	495.36911	226.6
[M+Na-2H]-	457.32993	208.4
[M]+	436.35471	206.3
[M]-	436.35581	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.36254

214.2

[M+Na]+

459.34448

214.9

[M-H]-

435.34798

211.5

[M+NH4]+

454.38908

231.6

[M+K]+

475.31842

208.9

[M+H-H2O]+

419.35252

209.9

[M+HCOO]-

481.35346

212.8

[M+CH3COO]-

495.36911

226.6

[M+Na-2H]-

457.32993

208.4

[M]+

436.35471

206.3

[M]-

436.35581

206.3

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

Chembl458914

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe