Bixin aldehyde (C24H28O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H28O2/c1-21(13-7-15-23(3)17-9-19-25)11-5-6-12-22(2)14-8-16-24(4)18-10-20-26/h5-20H,1-4H3/b6-5+,13-7+,14-8+,17-9+,18-10+,21-11+,22-12+,23-15+,24-16+

InChIKey

IMKFJOUBSRCEPD-DBTAAFGWSA-N

Compound name

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

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]+	349.21620	188.8
[M+Na]+	371.19814	191.9
[M-H]-	347.20164	187.0
[M+NH4]+	366.24274	202.1
[M+K]+	387.17208	183.1
[M+H-H2O]+	331.20618	182.8
[M+HCOO]-	393.20712	205.8
[M+CH3COO]-	407.22277	213.0
[M+Na-2H]-	369.18359	182.3
[M]+	348.20837	189.0
[M]-	348.20947	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.21620

188.8

[M+Na]+

371.19814

191.9

[M-H]-

347.20164

187.0

[M+NH4]+

366.24274

202.1

[M+K]+

387.17208

183.1

[M+H-H2O]+

331.20618

182.8

[M+HCOO]-

393.20712

205.8

[M+CH3COO]-

407.22277

213.0

[M+Na-2H]-

369.18359

182.3

[M]+

348.20837

189.0

[M]-

348.20947

189.0

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

Bixin aldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe