PubChemLite - 4651-67-6 (C24H38O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1

InChIKey

DXOCDBGWDZAYRQ-AURDAFMXSA-N

Compound name

(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic 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]+	391.28428	198.0
[M+Na]+	413.26622	203.3
[M+NH4]+	408.31082	207.8
[M+K]+	429.24016	196.1
[M-H]-	389.26972	197.9
[M+Na-2H]-	411.25167	196.3
[M]+	390.27645	198.6
[M]-	390.27755	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.28428

198.0

[M+Na]+

413.26622

203.3

[M+NH4]+

408.31082

207.8

[M+K]+

429.24016

196.1

[M-H]-

389.26972

197.9

[M+Na-2H]-

411.25167

196.3

[M]+

390.27645

198.6

[M]-

390.27755

198.6

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

4651-67-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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