CID 44237298

18'-hydroxy-chi,chi-caroten-18-oic acid

Structural Information

Molecular Formula
C40H46O3
SMILES
CC1=C(C=CC(=C1C)/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)CO
InChI
InChI=1S/C40H46O3/c1-28(15-11-17-30(3)19-21-36-23-24-38(27-41)33(6)32(36)5)13-9-10-14-29(2)16-12-18-31(4)20-22-37-25-26-39(40(42)43)35(8)34(37)7/h9-26,41H,27H2,1-8H3,(H,42,43)/b10-9+,15-11+,16-12+,21-19+,22-20+,28-13+,29-14+,30-17+,31-18+
InChIKey
QELCRTHCYSTRJW-GQHZKSQNSA-N
Compound name
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(hydroxymethyl)-2,3-dimethylphenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

574.34467 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.351946 245.9
[M+Na]+ 597.333888 247.7
[M-H]- 573.337394 247.6
[M+NH4]+ 592.378493 248.9
[M+K]+ 613.307828 235.8
[M+H-H2O]+ 557.341930 237.3
[M+HCOO]- 619.342871 256.1
[M+CH3COO]- 633.358521 258.7
[M+Na-2H]- 595.319336 230.4
[M]+ 574.34412142 246.4
[M]- 574.34521858 246.4
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.