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	208.7
[M+Na]+	455.29205	210.9
[M-H]-	431.29555	208.5
[M+NH4]+	450.33665	220.3
[M+K]+	471.26599	201.7
[M+H-H2O]+	415.30009	203.4
[M+HCOO]-	477.30103	220.4
[M+CH3COO]-	491.31668	230.4
[M+Na-2H]-	453.27750	198.9
[M]+	432.30228	206.6
[M]-	432.30338	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.31011

208.7

[M+Na]+

455.29205

210.9

[M-H]-

431.29555

208.5

[M+NH4]+

450.33665

220.3

[M+K]+

471.26599

201.7

[M+H-H2O]+

415.30009

203.4

[M+HCOO]-

477.30103

220.4

[M+CH3COO]-

491.31668

230.4

[M+Na-2H]-

453.27750

198.9

[M]+

432.30228

206.6

[M]-

432.30338

206.6

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