CID 13321909

Apo-8'-carotenoic acid

Structural Information

Molecular Formula
C30H40O2
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

compound 2d structure
2
Annotation Hits

4
References

149
Patents

432.30283 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.