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	207.1
[M+Na]+	441.31280	209.1
[M-H]-	417.31630	206.9
[M+NH4]+	436.35740	219.5
[M+K]+	457.28674	199.9
[M+H-H2O]+	401.32084	201.8
[M+HCOO]-	463.32178	218.3
[M+CH3COO]-	477.33743	229.1
[M+Na-2H]-	439.29825	197.1
[M]+	418.32303	204.3
[M]-	418.32413	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.33086

207.1

[M+Na]+

441.31280

209.1

[M-H]-

417.31630

206.9

[M+NH4]+

436.35740

219.5

[M+K]+

457.28674

199.9

[M+H-H2O]+

401.32084

201.8

[M+HCOO]-

463.32178

218.3

[M+CH3COO]-

477.33743

229.1

[M+Na-2H]-

439.29825

197.1

[M]+

418.32303

204.3

[M]-

418.32413

204.3

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