12alpha-hydroxy-3-oxochola-1,4,6-trien-24-oic acid (C24H32O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C=CC4=CC(=O)C=C[C@]34C)O)C

InChI

InChI=1S/C24H32O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,10-12,14,17-21,26H,4,7-9,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1

InChIKey

QYQCKFVENAKYDR-QUPGBHKMSA-N

Compound name

(4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-hydroxy-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]+	385.237346	195.3
[M+Na]+	407.219288	200.2
[M-H]-	383.222794	197.2
[M+NH4]+	402.263893	214.3
[M+K]+	423.193228	194.5
[M+H-H2O]+	367.227330	189.8
[M+HCOO]-	429.228271	202.9
[M+CH3COO]-	443.243921	219.9
[M+Na-2H]-	405.204736	193.1
[M]+	384.22952142	192.1
[M]-	384.23061858	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.237346

195.3

[M+Na]+

407.219288

200.2

[M-H]-

383.222794

197.2

[M+NH4]+

402.263893

214.3

[M+K]+

423.193228

194.5

[M+H-H2O]+

367.227330

189.8

[M+HCOO]-

429.228271

202.9

[M+CH3COO]-

443.243921

219.9

[M+Na-2H]-

405.204736

193.1

[M]+

384.22952142

192.1

[M]-

384.23061858

192.1

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

12alpha-hydroxy-3-oxochola-1,4,6-trien-24-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe