PubChemLite - Schembl2832502 (C41H56O2)

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

InChI

InChI=1S/C41H56O2/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/h11-12,14-20,22-31,33H,13,21,32H2,1-10H3/b12-11+,22-14+,25-15+,26-16+,29-18+,31-17+,35-20+,36-23+,37-24+,38-28+,39-27+,40-30-

InChIKey

MBLLNIOSKJLQAZ-LGSWQRKSSA-N

Compound name

(2Z,4E,6E,8E,10E,12E,14E)-2-[(1E,3E,5E,7E,9E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaenyl]-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]+	581.43532	238.0
[M+Na]+	603.41726	253.3
[M-H]-	579.42076	239.0
[M+NH4]+	598.46186	252.1
[M+K]+	619.39120	255.2
[M+H-H2O]+	563.42530	239.7
[M+HCOO]-	625.42624	241.3
[M+CH3COO]-	639.44189	259.7
[M+Na-2H]-	601.40271	230.9
[M]+	580.42749	238.3
[M]-	580.42859	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.43532

238.0

[M+Na]+

603.41726

253.3

[M-H]-

579.42076

239.0

[M+NH4]+

598.46186

252.1

[M+K]+

619.39120

255.2

[M+H-H2O]+

563.42530

239.7

[M+HCOO]-

625.42624

241.3

[M+CH3COO]-

639.44189

259.7

[M+Na-2H]-

601.40271

230.9

[M]+

580.42749

238.3

[M]-

580.42859

238.3

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

Schembl2832502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe