4alpha-carboxy-5alpha-cholesta-8,24-dien-3beta-ol (C28H44O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)O)O)C)C

InChI

InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1

InChIKey

JHIWIFRQJXLNEU-GSQAGGHASA-N

Compound name

(3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic 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]+	429.336316	212.0
[M+Na]+	451.318258	213.1
[M-H]-	427.321764	212.1
[M+NH4]+	446.362863	229.0
[M+K]+	467.292198	206.7
[M+H-H2O]+	411.326300	206.6
[M+HCOO]-	473.327241	213.9
[M+CH3COO]-	487.342891	230.5
[M+Na-2H]-	449.303706	204.4
[M]+	428.32849142	204.9
[M]-	428.32958858	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.336316

212.0

[M+Na]+

451.318258

213.1

[M-H]-

427.321764

212.1

[M+NH4]+

446.362863

229.0

[M+K]+

467.292198

206.7

[M+H-H2O]+

411.326300

206.6

[M+HCOO]-

473.327241

213.9

[M+CH3COO]-

487.342891

230.5

[M+Na-2H]-

449.303706

204.4

[M]+

428.32849142

204.9

[M]-

428.32958858

204.9

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

4alpha-carboxy-5alpha-cholesta-8,24-dien-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe