PubChemLite - 3beta-acetoxy-19alpha-hydroxy-12-ursene (C32H52O3)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1(C)O)C)C

InChI

InChI=1S/C32H52O3/c1-20-12-15-28(5)18-19-30(7)22(26(28)32(20,9)34)10-11-24-29(6)16-14-25(35-21(2)33)27(3,4)23(29)13-17-31(24,30)8/h10,20,23-26,34H,11-19H2,1-9H3

InChIKey

MAVZHIDFSWDHNP-UHFFFAOYSA-N

Compound name

(12-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl) acetate

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]+	485.39891	216.7
[M+Na]+	507.38085	221.9
[M-H]-	483.38435	218.7
[M+NH4]+	502.42545	238.8
[M+K]+	523.35479	216.5
[M+H-H2O]+	467.38889	206.6
[M+HCOO]-	529.38983	214.8
[M+CH3COO]-	543.40548	221.5
[M+Na-2H]-	505.36630	215.5
[M]+	484.39108	211.3
[M]-	484.39218	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.39891

216.7

[M+Na]+

507.38085

221.9

[M-H]-

483.38435

218.7

[M+NH4]+

502.42545

238.8

[M+K]+

523.35479

216.5

[M+H-H2O]+

467.38889

206.6

[M+HCOO]-

529.38983

214.8

[M+CH3COO]-

543.40548

221.5

[M+Na-2H]-

505.36630

215.5

[M]+

484.39108

211.3

[M]-

484.39218

211.3

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

3beta-acetoxy-19alpha-hydroxy-12-ursene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe