PubChemLite - Schembl2837304 (C40H62O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CO)/C)/C)/C)C

InChI

InChI=1S/C40H62O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13,18-20,22,24-26,29,31,41H,12,14-17,21,23,27-28,30,32H2,1-9H3/b11-10+,22-13+,34-19+,35-20+,36-24+,37-25+,38-26+,39-29+,40-31+

InChIKey

OOXRSLOSLOFFJR-LONZTZLASA-N

Compound name

(2E,6E,10E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,20,22,26,30-decaen-1-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	238.5
[M+Na]+	581.46926	251.8
[M-H]-	557.47276	234.6
[M+NH4]+	576.51386	248.2
[M+K]+	597.44320	254.4
[M+H-H2O]+	541.47730	241.0
[M+HCOO]-	603.47824	234.0
[M+CH3COO]-	617.49389	258.3
[M+Na-2H]-	579.45471	229.9
[M]+	558.47949	236.7
[M]-	558.48059	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.48732

238.5

[M+Na]+

581.46926

251.8

[M-H]-

557.47276

234.6

[M+NH4]+

576.51386

248.2

[M+K]+

597.44320

254.4

[M+H-H2O]+

541.47730

241.0

[M+HCOO]-

603.47824

234.0

[M+CH3COO]-

617.49389

258.3

[M+Na-2H]-

579.45471

229.9

[M]+

558.47949

236.7

[M]-

558.48059

236.7

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

Schembl2837304

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe