CID 44237142

Chi,chi-caroten-18-oate

Structural Information

Molecular Formula
C40H46O2
SMILES
CC1=C(C(=C(C=C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=C(C=C2)C(=O)O)C)C)/C)/C)C)C
InChI
InChI=1S/C40H46O2/c1-28(16-12-18-30(3)20-23-37-25-22-32(5)33(6)34(37)7)14-10-11-15-29(2)17-13-19-31(4)21-24-38-26-27-39(40(41)42)36(9)35(38)8/h10-27H,1-9H3,(H,41,42)/b11-10+,16-12+,17-13+,23-20+,24-21+,28-14+,29-15+,30-18+,31-19+
InChIKey
YIQWJSYFQYIIKG-OOJPSBAISA-N
Compound name
2,3-dimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

558.3498 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.357076 241.3
[M+Na]+ 581.339018 243.8
[M-H]- 557.342524 244.4
[M+NH4]+ 576.383623 245.8
[M+K]+ 597.312958 231.8
[M+H-H2O]+ 541.347060 232.7
[M+HCOO]- 603.348001 252.9
[M+CH3COO]- 617.363651 258.7
[M+Na-2H]- 579.324466 226.3
[M]+ 558.34925142 242.3
[M]- 558.35034858 242.3
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.