PubChemLite - Flavidulol d (C35H56O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC1=C2C/C(=C\CC/C(=C\CC2=C(C=C1)OC)/C)/C

InChI

InChI=1S/C35H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-35(36)38-34-27-26-33(37-4)31-25-24-29(2)21-20-22-30(3)28-32(31)34/h22,24,26-27H,5-21,23,25,28H2,1-4H3/b29-24-,30-22-

InChIKey

KEQNDOBNCIQHAL-QFMQDTALSA-N

Compound name

[(6Z,10Z)-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl] octadecanoate

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]+	525.43028	241.0
[M+Na]+	547.41222	241.1
[M-H]-	523.41572	239.5
[M+NH4]+	542.45682	245.7
[M+K]+	563.38616	235.3
[M+H-H2O]+	507.42026	234.1
[M+HCOO]-	569.42120	254.2
[M+CH3COO]-	583.43685	249.7
[M+Na-2H]-	545.39767	233.2
[M]+	524.42245	246.9
[M]-	524.42355	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.43028

241.0

[M+Na]+

547.41222

241.1

[M-H]-

523.41572

239.5

[M+NH4]+

542.45682

245.7

[M+K]+

563.38616

235.3

[M+H-H2O]+

507.42026

234.1

[M+HCOO]-

569.42120

254.2

[M+CH3COO]-

583.43685

249.7

[M+Na-2H]-

545.39767

233.2

[M]+

524.42245

246.9

[M]-

524.42355

246.9

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

Flavidulol d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe