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]+ 575.35195 245.9
[M+Na]+ 597.33389 247.7
[M-H]- 573.33739 247.6
[M+NH4]+ 592.37849 248.9
[M+K]+ 613.30783 235.8
[M+H-H2O]+ 557.34193 237.3
[M+HCOO]- 619.34287 256.1
[M+CH3COO]- 633.35852 258.7
[M+Na-2H]- 595.31934 230.4
[M]+ 574.34412 246.4
[M]- 574.34522 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.