PubChemLite - Schembl2836050 (C41H60O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)CCC(C)(C)OC)/C)/C)/C)C

InChI

InChI=1S/C41H60O2/c1-33(2)19-14-22-36(5)25-17-27-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-28-38(7)29-18-30-39(8)40(42)31-32-41(9,10)43-11/h12-13,15-16,18-21,23-26,28-30H,14,17,22,27,31-32H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,34-20+,35-21+,36-25+,37-26+,38-28+,39-30+

InChIKey

CVPBJFUPBIROOF-JVQXPDBGSA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26,30-undecaen-5-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]+	585.46663	239.1
[M+Na]+	607.44857	253.7
[M-H]-	583.45207	240.0
[M+NH4]+	602.49317	254.1
[M+K]+	623.42251	257.1
[M+H-H2O]+	567.45661	241.3
[M+HCOO]-	629.45755	238.4
[M+CH3COO]-	643.47320	263.1
[M+Na-2H]-	605.43402	231.9
[M]+	584.45880	240.0
[M]-	584.45990	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.46663

239.1

[M+Na]+

607.44857

253.7

[M-H]-

583.45207

240.0

[M+NH4]+

602.49317

254.1

[M+K]+

623.42251

257.1

[M+H-H2O]+

567.45661

241.3

[M+HCOO]-

629.45755

238.4

[M+CH3COO]-

643.47320

263.1

[M+Na-2H]-

605.43402

231.9

[M]+

584.45880

240.0

[M]-

584.45990

240.0

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

Schembl2836050

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe