PubChemLite - B-citraurinol (C30H42O2)

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)\CO)\C)/C

InChI

InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16-,26-17+

InChIKey

FNAJVVMDXCOSFY-STNACPSUSA-N

Compound name

4-[(1E,3Z,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-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]+	435.32576	211.9
[M+Na]+	457.30770	213.3
[M-H]-	433.31120	210.2
[M+NH4]+	452.35230	222.7
[M+K]+	473.28164	203.9
[M+H-H2O]+	417.31574	206.7
[M+HCOO]-	479.31668	221.7
[M+CH3COO]-	493.33233	228.8
[M+Na-2H]-	455.29315	201.4
[M]+	434.31793	208.6
[M]-	434.31903	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.32576

211.9

[M+Na]+

457.30770

213.3

[M-H]-

433.31120

210.2

[M+NH4]+

452.35230

222.7

[M+K]+

473.28164

203.9

[M+H-H2O]+

417.31574

206.7

[M+HCOO]-

479.31668

221.7

[M+CH3COO]-

493.33233

228.8

[M+Na-2H]-

455.29315

201.4

[M]+

434.31793

208.6

[M]-

434.31903

208.6

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

B-citraurinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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