PubChemLite - Schembl2833053 (C41H64O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H64O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-15,17,20-25,27-29,42H,16,18-19,26,30-33H2,1-11H3/b13-12+,22-14+,23-15+,27-17+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+

InChIKey

LTQAOQIVYLPNJB-KMYKPQSZSA-N

Compound name

(6E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26-decaen-2-ol

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]+	589.49794	238.3
[M+Na]+	611.47988	249.5
[M-H]-	587.48338	236.8
[M+NH4]+	606.52448	248.6
[M+K]+	627.45382	254.1
[M+H-H2O]+	571.48792	236.3
[M+HCOO]-	633.48886	240.0
[M+CH3COO]-	647.50451	261.7
[M+Na-2H]-	609.46533	228.6
[M]+	588.49011	239.5
[M]-	588.49121	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.49794

238.3

[M+Na]+

611.47988

249.5

[M-H]-

587.48338

236.8

[M+NH4]+

606.52448

248.6

[M+K]+

627.45382

254.1

[M+H-H2O]+

571.48792

236.3

[M+HCOO]-

633.48886

240.0

[M+CH3COO]-

647.50451

261.7

[M+Na-2H]-

609.46533

228.6

[M]+

588.49011

239.5

[M]-

588.49121

239.5

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

Schembl2833053

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe