PubChemLite - 4a-carboxy-5a-cholesta-8-en-3b-ol (C28H46O3)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H]([C@H]4C(=O)O)O)C)C

InChI

InChI=1S/C28H46O3/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/h17-18,20-21,23-25,29H,6-16H2,1-5H3,(H,30,31)/t18?,20?,21?,23?,24-,25-,27+,28+/m0/s1

InChIKey

RODBXVVNKJCWQR-KLZNZPMLSA-N

Compound name

(3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-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]+	431.35198	213.1
[M+Na]+	453.33392	213.9
[M-H]-	429.33742	213.2
[M+NH4]+	448.37852	230.1
[M+K]+	469.30786	208.1
[M+H-H2O]+	413.34196	207.7
[M+HCOO]-	475.34290	214.9
[M+CH3COO]-	489.35855	231.7
[M+Na-2H]-	451.31937	205.5
[M]+	430.34415	206.8
[M]-	430.34525	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.35198

213.1

[M+Na]+

453.33392

213.9

[M-H]-

429.33742

213.2

[M+NH4]+

448.37852

230.1

[M+K]+

469.30786

208.1

[M+H-H2O]+

413.34196

207.7

[M+HCOO]-

475.34290

214.9

[M+CH3COO]-

489.35855

231.7

[M+Na-2H]-

451.31937

205.5

[M]+

430.34415

206.8

[M]-

430.34525

206.8

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

4a-carboxy-5a-cholesta-8-en-3b-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe