PubChemLite - (3beta,24xi)-cycloart-25-ene-3,24,27-triol (C30H50O3)

Structural Information

Molecular Formula

SMILES

CC(CCC(C(=C)CO)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C

InChI

InChI=1S/C30H50O3/c1-19(7-8-22(32)20(2)17-31)21-11-13-28(6)24-10-9-23-26(3,4)25(33)12-14-29(23)18-30(24,29)16-15-27(21,28)5/h19,21-25,31-33H,2,7-18H2,1,3-6H3

InChIKey

FAQBQOGZHZJYRV-UHFFFAOYSA-N

Compound name

6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylideneheptane-1,3-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]+	459.38328	211.9
[M+Na]+	481.36522	214.9
[M-H]-	457.36872	213.0
[M+NH4]+	476.40982	227.8
[M+K]+	497.33916	210.9
[M+H-H2O]+	441.37326	209.2
[M+HCOO]-	503.37420	209.0
[M+CH3COO]-	517.38985	234.4
[M+Na-2H]-	479.35067	207.8
[M]+	458.37545	209.5
[M]-	458.37655	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.38328

211.9

[M+Na]+

481.36522

214.9

[M-H]-

457.36872

213.0

[M+NH4]+

476.40982

227.8

[M+K]+

497.33916

210.9

[M+H-H2O]+

441.37326

209.2

[M+HCOO]-

503.37420

209.0

[M+CH3COO]-

517.38985

234.4

[M+Na-2H]-

479.35067

207.8

[M]+

458.37545

209.5

[M]-

458.37655

209.5

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

(3beta,24xi)-cycloart-25-ene-3,24,27-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe