PubChemLite - Dehydrocholic acid (C24H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1

InChIKey

OHXPGWPVLFPUSM-KLRNGDHRSA-N

Compound name

(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[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]+	403.24791	198.0
[M+Na]+	425.22985	203.8
[M+NH4]+	420.27445	207.0
[M+K]+	441.20379	196.9
[M-H]-	401.23335	197.5
[M+Na-2H]-	423.21530	196.2
[M]+	402.24008	198.4
[M]-	402.24118	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.24791

198.0

[M+Na]+

425.22985

203.8

[M+NH4]+

420.27445

207.0

[M+K]+

441.20379

196.9

[M-H]-

401.23335

197.5

[M+Na-2H]-

423.21530

196.2

[M]+

402.24008

198.4

[M]-

402.24118

198.4

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

Dehydrocholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe