PubChemLite - 5beta-cholane-3alpha,7alpha,23,24-tetrol (C24H42O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H42O4/c1-14(10-17(27)13-25)18-4-5-19-22-20(7-9-24(18,19)3)23(2)8-6-16(26)11-15(23)12-21(22)28/h14-22,25-28H,4-13H2,1-3H3/t14-,15+,16-,17?,18-,19+,20+,21-,22+,23+,24-/m1/s1

InChIKey

KIBSVJDSQSAPPG-NJFYBWPLSA-N

Compound name

(3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,5-dihydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

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]+	395.31560	202.0
[M+Na]+	417.29754	202.8
[M-H]-	393.30104	199.7
[M+NH4]+	412.34214	219.2
[M+K]+	433.27148	197.1
[M+H-H2O]+	377.30558	197.7
[M+HCOO]-	439.30652	201.7
[M+CH3COO]-	453.32217	218.3
[M+Na-2H]-	415.28299	196.3
[M]+	394.30777	192.6
[M]-	394.30887	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.31560

202.0

[M+Na]+

417.29754

202.8

[M-H]-

393.30104

199.7

[M+NH4]+

412.34214

219.2

[M+K]+

433.27148

197.1

[M+H-H2O]+

377.30558

197.7

[M+HCOO]-

439.30652

201.7

[M+CH3COO]-

453.32217

218.3

[M+Na-2H]-

415.28299

196.3

[M]+

394.30777

192.6

[M]-

394.30887

192.6

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

5beta-cholane-3alpha,7alpha,23,24-tetrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe