PubChemLite - Me3738 (C31H52O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(C[C@H]2OC)(C)C)C

InChI

InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(33)29(5,19-32)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(18-26)34-8/h9,21-25,32-33H,10-19H2,1-8H3/t21-,22?,23?,24-,25+,27+,28-,29+,30+,31+/m0/s1

InChIKey

PKYIOGUKISFMKN-WQAIZXKXSA-N

Compound name

(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-4-(hydroxymethyl)-9-methoxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

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]+	473.39891	216.5
[M+Na]+	495.38085	221.9
[M-H]-	471.38435	217.6
[M+NH4]+	490.42545	238.6
[M+K]+	511.35479	215.8
[M+H-H2O]+	455.38889	206.3
[M+HCOO]-	517.38983	214.3
[M+CH3COO]-	531.40548	221.1
[M+Na-2H]-	493.36630	216.3
[M]+	472.39108	210.6
[M]-	472.39218	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.39891

216.5

[M+Na]+

495.38085

221.9

[M-H]-

471.38435

217.6

[M+NH4]+

490.42545

238.6

[M+K]+

511.35479

215.8

[M+H-H2O]+

455.38889

206.3

[M+HCOO]-

517.38983

214.3

[M+CH3COO]-

531.40548

221.1

[M+Na-2H]-

493.36630

216.3

[M]+

472.39108

210.6

[M]-

472.39218

210.6

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

Me3738

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe