PubChemLite - B-citraurin (C30H40O2)

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=O)\C)/C

InChI

InChI=1S/C30H40O2/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/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16-,26-17+

InChIKey

AVPAEFHIEZLSLZ-STNACPSUSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal

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]+	433.31011	215.5
[M+Na]+	455.29205	222.2
[M+NH4]+	450.33665	219.1
[M+K]+	471.26599	212.5
[M-H]-	431.29555	213.2
[M+Na-2H]-	453.27750	214.4
[M]+	432.30228	215.3
[M]-	432.30338	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.31011

215.5

[M+Na]+

455.29205

222.2

[M+NH4]+

450.33665

219.1

[M+K]+

471.26599

212.5

[M-H]-

431.29555

213.2

[M+Na-2H]-

453.27750

214.4

[M]+

432.30228

215.3

[M]-

432.30338

215.3

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

B-citraurin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe