PubChemLite - 3-oxochola-1,4,6-trien-24-oic acid (C24H32O3)

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=CC4=CC(=O)C=C[C@]34C)C

InChI

InChI=1S/C24H32O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,10,12,14-15,18-21H,4,7-9,11,13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,23+,24-/m1/s1

InChIKey

GFECBJJQSLNADT-IHMUCKAYSA-N

Compound name

(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[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]+	369.24242	193.1
[M+Na]+	391.22436	197.7
[M-H]-	367.22786	196.1
[M+NH4]+	386.26896	213.2
[M+K]+	407.19830	191.9
[M+H-H2O]+	351.23240	186.7
[M+HCOO]-	413.23334	202.1
[M+CH3COO]-	427.24899	218.6
[M+Na-2H]-	389.20981	191.3
[M]+	368.23459	189.6
[M]-	368.23569	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.24242

193.1

[M+Na]+

391.22436

197.7

[M-H]-

367.22786

196.1

[M+NH4]+

386.26896

213.2

[M+K]+

407.19830

191.9

[M+H-H2O]+

351.23240

186.7

[M+HCOO]-

413.23334

202.1

[M+CH3COO]-

427.24899

218.6

[M+Na-2H]-

389.20981

191.3

[M]+

368.23459

189.6

[M]-

368.23569

189.6

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

3-oxochola-1,4,6-trien-24-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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