PubChemLite - Schembl2831358 (C41H58O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H58O2/c1-34(2)19-13-21-36(4)23-15-25-37(5)24-14-22-35(3)20-11-12-30-40(33-42)31-17-28-38(6)26-16-27-39(7)29-18-32-41(8,9)43-10/h11-12,14-17,19-20,22-28,30-31,33H,13,18,21,29,32H2,1-10H3/b12-11+,22-14+,25-15+,26-16+,31-17+,35-20+,36-23+,37-24+,38-28+,39-27+,40-30-

InChIKey

ISLLQJLZNPHQIS-LBBYXZEISA-N

Compound name

(2Z,4E,6E,8E,10E,12E,14E)-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,18-octaenal

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]+	583.45094	239.1
[M+Na]+	605.43288	253.8
[M-H]-	581.43638	239.3
[M+NH4]+	600.47748	252.8
[M+K]+	621.40682	256.2
[M+H-H2O]+	565.44092	240.7
[M+HCOO]-	627.44186	241.6
[M+CH3COO]-	641.45751	261.1
[M+Na-2H]-	603.41833	231.6
[M]+	582.44311	239.6
[M]-	582.44421	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.45094

239.1

[M+Na]+

605.43288

253.8

[M-H]-

581.43638

239.3

[M+NH4]+

600.47748

252.8

[M+K]+

621.40682

256.2

[M+H-H2O]+

565.44092

240.7

[M+HCOO]-

627.44186

241.6

[M+CH3COO]-

641.45751

261.1

[M+Na-2H]-

603.41833

231.6

[M]+

582.44311

239.6

[M]-

582.44421

239.6

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

Schembl2831358

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe