PubChemLite - Trans-methylbixin (C26H32O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H32O4/c1-21(13-9-15-23(3)17-19-25(27)29-5)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)30-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15+,24-16+

InChIKey

UNTSJRBZLAUZBX-VBBCTIIMSA-N

Compound name

dimethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

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]+	409.23735	199.4
[M+Na]+	431.21929	205.0
[M+NH4]+	426.26389	202.7
[M+K]+	447.19323	202.5
[M-H]-	407.22279	197.7
[M+Na-2H]-	429.20474	206.7
[M]+	408.22952	199.8
[M]-	408.23062	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.23735

199.4

[M+Na]+

431.21929

205.0

[M+NH4]+

426.26389

202.7

[M+K]+

447.19323

202.5

[M-H]-

407.22279

197.7

[M+Na-2H]-

429.20474

206.7

[M]+

408.22952

199.8

[M]-

408.23062

199.8

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

Trans-methylbixin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe