PubChemLite - Schembl17366592 (C40H48O2)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=O)/C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=O)\C)\C)\C

InChI

InChI=1S/C40H48O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-32H,1-8H3/b10-9+,19-11+,20-12+,23-13+,24-14+,27-15+,28-16+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+

InChIKey

JSINYVURRBCWJC-IBXMPAKESA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecaenedial

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]+	561.37268	234.0
[M+Na]+	583.35462	252.0
[M-H]-	559.35812	236.7
[M+NH4]+	578.39922	249.4
[M+K]+	599.32856	251.3
[M+H-H2O]+	543.36266	238.2
[M+HCOO]-	605.36360	236.9
[M+CH3COO]-	619.37925	254.2
[M+Na-2H]-	581.34007	228.9
[M]+	560.36485	232.4
[M]-	560.36595	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.37268

234.0

[M+Na]+

583.35462

252.0

[M-H]-

559.35812

236.7

[M+NH4]+

578.39922

249.4

[M+K]+

599.32856

251.3

[M+H-H2O]+

543.36266

238.2

[M+HCOO]-

605.36360

236.9

[M+CH3COO]-

619.37925

254.2

[M+Na-2H]-

581.34007

228.9

[M]+

560.36485

232.4

[M]-

560.36595

232.4

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

Schembl17366592

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe