PubChemLite - 91682-96-1 (C30H42O7)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C=C\C=C\C(C(C)C(C(C)CCC1=C(C(=O)C2=C(O1)C(=C(C=C2OC)OC)O)C)OC)OC

InChI

InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10-

InChIKey

UZHDGDDPOPDJGM-XSEAFXJRSA-N

Compound name

2-[(7E,9E,11Z)-4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one

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]+	515.30028	228.7
[M+Na]+	537.28222	232.4
[M-H]-	513.28572	231.3
[M+NH4]+	532.32682	234.5
[M+K]+	553.25616	230.7
[M+H-H2O]+	497.29026	220.5
[M+HCOO]-	559.29120	240.4
[M+CH3COO]-	573.30685	250.5
[M+Na-2H]-	535.26767	220.3
[M]+	514.29245	239.8
[M]-	514.29355	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.30028

228.7

[M+Na]+

537.28222

232.4

[M-H]-

513.28572

231.3

[M+NH4]+

532.32682

234.5

[M+K]+

553.25616

230.7

[M+H-H2O]+

497.29026

220.5

[M+HCOO]-

559.29120

240.4

[M+CH3COO]-

573.30685

250.5

[M+Na-2H]-

535.26767

220.3

[M]+

514.29245

239.8

[M]-

514.29355

239.8

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

91682-96-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe