PubChemLite - 3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid (C27H46O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C(=O)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/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1

InChIKey

ITZYGDKGRKKBSN-HKFUITGCSA-N

Compound name

(6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic 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]+	435.34688	212.9
[M+Na]+	457.32882	212.5
[M-H]-	433.33232	211.2
[M+NH4]+	452.37342	228.8
[M+K]+	473.30276	207.1
[M+H-H2O]+	417.33686	208.2
[M+HCOO]-	479.33780	212.1
[M+CH3COO]-	493.35345	229.4
[M+Na-2H]-	455.31427	205.0
[M]+	434.33905	204.7
[M]-	434.34015	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.34688

212.9

[M+Na]+

457.32882

212.5

[M-H]-

433.33232

211.2

[M+NH4]+

452.37342

228.8

[M+K]+

473.30276

207.1

[M+H-H2O]+

417.33686

208.2

[M+HCOO]-

479.33780

212.1

[M+CH3COO]-

493.35345

229.4

[M+Na-2H]-

455.31427

205.0

[M]+

434.33905

204.7

[M]-

434.34015

204.7

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

3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe