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]+ 559.35708 241.3
[M+Na]+ 581.33902 243.8
[M-H]- 557.34252 244.4
[M+NH4]+ 576.38362 245.8
[M+K]+ 597.31296 231.8
[M+H-H2O]+ 541.34706 232.7
[M+HCOO]- 603.34800 252.9
[M+CH3COO]- 617.36365 258.7
[M+Na-2H]- 579.32447 226.3
[M]+ 558.34925 242.3
[M]- 558.35035 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.