PubChemLite - Cb 966 (C30H50O3)

Structural Information

Molecular Formula

SMILES

CCC(CC)(CCCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O

InChI

InChI=1S/C30H50O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h13-14,21,25-28,31-33H,4,6-12,15-20H2,1-3,5H3/b23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1

InChIKey

DFOWDEBIOXYKFC-UTYBNXLZSA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-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	222.0
[M+Na]+	481.36522	220.9
[M-H]-	457.36872	221.9
[M+NH4]+	476.40982	233.5
[M+K]+	497.33916	213.2
[M+H-H2O]+	441.37326	216.8
[M+HCOO]-	503.37420	225.0
[M+CH3COO]-	517.38985	232.1
[M+Na-2H]-	479.35067	212.6
[M]+	458.37545	213.9
[M]-	458.37655	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.38328

222.0

[M+Na]+

481.36522

220.9

[M-H]-

457.36872

221.9

[M+NH4]+

476.40982

233.5

[M+K]+

497.33916

213.2

[M+H-H2O]+

441.37326

216.8

[M+HCOO]-

503.37420

225.0

[M+CH3COO]-

517.38985

232.1

[M+Na-2H]-

479.35067

212.6

[M]+

458.37545

213.9

[M]-

458.37655

213.9

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

Cb 966

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe