PubChemLite - Dtxsid301107818 (C26H32O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H32O3/c1-21(13-9-15-23(3)17-19-25(5)27)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)29-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15+,24-16-

InChIKey

QJUIMMSGBIDDCA-XXTRIWPXSA-N

Compound name

methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-20-oxohenicosa-2,4,6,8,10,12,14,16,18-nonaenoate

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]+	393.24242	196.6
[M+Na]+	415.22436	202.6
[M+NH4]+	410.26896	199.5
[M+K]+	431.19830	199.7
[M-H]-	391.22786	194.4
[M+Na-2H]-	413.20981	203.9
[M]+	392.23459	196.8
[M]-	392.23569	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.24242

196.6

[M+Na]+

415.22436

202.6

[M+NH4]+

410.26896

199.5

[M+K]+

431.19830

199.7

[M-H]-

391.22786

194.4

[M+Na-2H]-

413.20981

203.9

[M]+

392.23459

196.8

[M]-

392.23569

196.8

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

Dtxsid301107818

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe