PubChemLite - Chol-5-en-24-oic acid (C24H38O2)

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]2CC=C4[C@@]3(CCCC4)C)C

InChI

InChI=1S/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h8,16,18-21H,4-7,9-15H2,1-3H3,(H,25,26)/t16-,18+,19-,20+,21+,23+,24-/m1/s1

InChIKey

MHUPZGBELMNFET-HGZXIFPPSA-N

Compound name

(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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]+	359.29445	194.8
[M+Na]+	381.27639	196.5
[M-H]-	357.27989	196.5
[M+NH4]+	376.32099	215.0
[M+K]+	397.25033	190.6
[M+H-H2O]+	341.28443	188.2
[M+HCOO]-	403.28537	200.6
[M+CH3COO]-	417.30102	216.7
[M+Na-2H]-	379.26184	191.2
[M]+	358.28662	187.1
[M]-	358.28772	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.29445

194.8

[M+Na]+

381.27639

196.5

[M-H]-

357.27989

196.5

[M+NH4]+

376.32099

215.0

[M+K]+

397.25033

190.6

[M+H-H2O]+

341.28443

188.2

[M+HCOO]-

403.28537

200.6

[M+CH3COO]-

417.30102

216.7

[M+Na-2H]-

379.26184

191.2

[M]+

358.28662

187.1

[M]-

358.28772

187.1

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

Chol-5-en-24-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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