PubChemLite - Schembl30597282 (C30H50O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CCCC([C@@H]2[C@]1(CCC(=C2)CO)O[C@@]34CCC(=C[C@@H]3C(CCC[C@@H]4C)(C)C)CO)(C)C

InChI

InChI=1S/C30H50O3/c1-21-9-7-13-27(3,4)25-17-23(19-31)11-15-29(21,25)33-30-16-12-24(20-32)18-26(30)28(5,6)14-8-10-22(30)2/h17-18,21-22,25-26,31-32H,7-16,19-20H2,1-6H3/t21-,22-,25+,26+,29+,30+/m0/s1

InChIKey

FFMWOMGSIICTOY-SOXAYEJESA-N

Compound name

[(4aR,9S,9aR)-9a-[[(4aR,9S,9aR)-3-(hydroxymethyl)-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-9a-yl]oxy]-5,5,9-trimethyl-2,4a,6,7,8,9-hexahydro-1H-benzo[7]annulen-3-yl]methanol

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	212.6
[M+Na]+	481.36522	216.6
[M-H]-	457.36872	218.3
[M+NH4]+	476.40982	226.7
[M+K]+	497.33916	211.8
[M+H-H2O]+	441.37326	207.0
[M+HCOO]-	503.37420	216.8
[M+CH3COO]-	517.38985	216.9
[M+Na-2H]-	479.35067	209.6
[M]+	458.37545	203.8
[M]-	458.37655	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.38328

212.6

[M+Na]+

481.36522

216.6

[M-H]-

457.36872

218.3

[M+NH4]+

476.40982

226.7

[M+K]+

497.33916

211.8

[M+H-H2O]+

441.37326

207.0

[M+HCOO]-

503.37420

216.8

[M+CH3COO]-

517.38985

216.9

[M+Na-2H]-

479.35067

209.6

[M]+

458.37545

203.8

[M]-

458.37655

203.8

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

Schembl30597282

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe