PubChemLite - 3beta-hydroxychola-5,16-dien-24-oic acid (C24H36O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C24H36O3/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/h5,7,15,17-18,20-21,25H,4,6,8-14H2,1-3H3,(H,26,27)/t15-,17+,18+,20+,21+,23+,24-/m1/s1

InChIKey

DEQAPBOSYFPJKQ-IMRKFHMDSA-N

Compound name

(4R)-4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[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]+	373.27373	195.8
[M+Na]+	395.25567	198.9
[M-H]-	371.25917	197.0
[M+NH4]+	390.30027	215.1
[M+K]+	411.22961	192.9
[M+H-H2O]+	355.26371	190.0
[M+HCOO]-	417.26465	201.7
[M+CH3COO]-	431.28030	217.5
[M+Na-2H]-	393.24112	192.7
[M]+	372.26590	189.9
[M]-	372.26700	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.27373

195.8

[M+Na]+

395.25567

198.9

[M-H]-

371.25917

197.0

[M+NH4]+

390.30027

215.1

[M+K]+

411.22961

192.9

[M+H-H2O]+

355.26371

190.0

[M+HCOO]-

417.26465

201.7

[M+CH3COO]-

431.28030

217.5

[M+Na-2H]-

393.24112

192.7

[M]+

372.26590

189.9

[M]-

372.26700

189.9

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

3beta-hydroxychola-5,16-dien-24-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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