PubChemLite - Schembl2834686 (C40H62O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H62O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,15,17,19-21,24-27,29-30,41H,13-14,16,18,22-23,28,31-32H2,1-10H3/b12-11+,24-15+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+

InChIKey

PLJYVKKYUDKQLT-XFKJYHEFSA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-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]+	559.48732	235.6
[M+Na]+	581.46926	248.2
[M-H]-	557.47276	232.8
[M+NH4]+	576.51386	245.2
[M+K]+	597.44320	251.6
[M+H-H2O]+	541.47730	235.8
[M+HCOO]-	603.47824	234.4
[M+CH3COO]-	617.49389	257.7
[M+Na-2H]-	579.45471	226.8
[M]+	558.47949	235.2
[M]-	558.48059	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.48732

235.6

[M+Na]+

581.46926

248.2

[M-H]-

557.47276

232.8

[M+NH4]+

576.51386

245.2

[M+K]+

597.44320

251.6

[M+H-H2O]+

541.47730

235.8

[M+HCOO]-

603.47824

234.4

[M+CH3COO]-

617.49389

257.7

[M+Na-2H]-

579.45471

226.8

[M]+

558.47949

235.2

[M]-

558.48059

235.2

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

Schembl2834686

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe