PubChemLite - Beta-citraurinene (C30H42O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C\C=C\C(=C\C=C\C=C(\C)/C=C/C=C(C)C)\C)/C

InChI

InChI=1S/C30H42O/c1-23(2)13-11-16-24(3)14-9-10-15-25(4)17-12-18-26(5)19-20-29-27(6)21-28(31)22-30(29,7)8/h9-20,28,31H,21-22H2,1-8H3/b10-9+,16-11+,17-12+,20-19+,24-14-,25-15+,26-18-

InChIKey

GKMHSJYLRXLVRG-BIIAHISDSA-N

Compound name

3,5,5-trimethyl-4-[(1E,3Z,5E,7E,9E,11Z,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-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]+	419.33086	214.4
[M+Na]+	441.31280	221.5
[M+NH4]+	436.35740	218.8
[M+K]+	457.28674	211.3
[M-H]-	417.31630	212.8
[M+Na-2H]-	439.29825	213.7
[M]+	418.32303	214.5
[M]-	418.32413	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.33086

214.4

[M+Na]+

441.31280

221.5

[M+NH4]+

436.35740

218.8

[M+K]+

457.28674

211.3

[M-H]-

417.31630

212.8

[M+Na-2H]-

439.29825

213.7

[M]+

418.32303

214.5

[M]-

418.32413

214.5

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

Beta-citraurinene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe