PubChemLite - Apo-8'-carotenoic acid (C30H40O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O)/C)/C

InChI

InChI=1S/C30H40O2/c1-23(13-8-9-14-24(2)17-11-18-27(5)29(31)32)15-10-16-25(3)20-21-28-26(4)19-12-22-30(28,6)7/h8-11,13-18,20-21H,12,19,22H2,1-7H3,(H,31,32)/b9-8+,15-10+,17-11+,21-20+,23-13+,24-14+,25-16+,27-18+

InChIKey

MREKHRDVEZGVPJ-CUIXVSHYSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid

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]+	433.31011	210.0
[M+Na]+	455.29205	211.1
[M-H]-	431.29555	209.5
[M+NH4]+	450.33665	221.2
[M+K]+	471.26599	202.4
[M+H-H2O]+	415.30009	204.6
[M+HCOO]-	477.30103	220.7
[M+CH3COO]-	491.31668	229.9
[M+Na-2H]-	453.27750	199.6
[M]+	432.30228	206.9
[M]-	432.30338	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.31011

210.0

[M+Na]+

455.29205

211.1

[M-H]-

431.29555

209.5

[M+NH4]+

450.33665

221.2

[M+K]+

471.26599

202.4

[M+H-H2O]+

415.30009

204.6

[M+HCOO]-

477.30103

220.7

[M+CH3COO]-

491.31668

229.9

[M+Na-2H]-

453.27750

199.6

[M]+

432.30228

206.9

[M]-

432.30338

206.9

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

Apo-8'-carotenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe