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]+	435.325756	211.9
[M+Na]+	457.307698	213.3
[M-H]-	433.311204	210.2
[M+NH4]+	452.352303	222.7
[M+K]+	473.281638	203.9
[M+H-H2O]+	417.315740	206.7
[M+HCOO]-	479.316681	221.7
[M+CH3COO]-	493.332331	228.8
[M+Na-2H]-	455.293146	201.4
[M]+	434.31793142	208.6
[M]-	434.31902858	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.325756

211.9

[M+Na]+

457.307698

213.3

[M-H]-

433.311204

210.2

[M+NH4]+

452.352303

222.7

[M+K]+

473.281638

203.9

[M+H-H2O]+

417.315740

206.7

[M+HCOO]-

479.316681

221.7

[M+CH3COO]-

493.332331

228.8

[M+Na-2H]-

455.293146

201.4

[M]+

434.31793142

208.6

[M]-

434.31902858

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

Patent stripe