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	215.5
[M+Na]+	455.29205	221.4
[M+NH4]+	450.33665	218.9
[M+K]+	471.26599	212.4
[M-H]-	431.29555	212.8
[M+Na-2H]-	453.27750	214.2
[M]+	432.30228	215.0
[M]-	432.30338	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.31011

215.5

[M+Na]+

455.29205

221.4

[M+NH4]+

450.33665

218.9

[M+K]+

471.26599

212.4

[M-H]-

431.29555

212.8

[M+Na-2H]-

453.27750

214.2

[M]+

432.30228

215.0

[M]-

432.30338

215.0

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