CID 157009894

5-hydroxycapsanthin

Structural Information

Molecular Formula
C39H54O4
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)[C@@]1(C[C@H](CC1(C)C)O)C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O)O
InChI
InChI=1S/C39H54O4/c1-28(16-12-18-30(3)20-22-34-35(42)24-32(40)25-37(34,5)6)14-10-11-15-29(2)17-13-19-31(4)21-23-36(43)39(9)27-33(41)26-38(39,7)8/h10-23,32-33,40-42H,24-27H2,1-9H3/b11-10+,16-12+,17-13+,22-20+,23-21+,28-14+,29-15+,30-18+,31-19+/t32-,33+,39+/m1/s1
InChIKey
NMPHKTPIRWHDQK-GTYKUPBPSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.4022 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.409476 241.1
[M+Na]+ 609.391418 241.2
[M-H]- 585.394924 240.4
[M+NH4]+ 604.436023 250.5
[M+K]+ 625.365358 231.3
[M+H-H2O]+ 569.399460 238.9
[M+HCOO]- 631.400401 245.5
[M+CH3COO]- 645.416051 254.1
[M+Na-2H]- 607.376866 226.7
[M]+ 586.40165142 237.1
[M]- 586.40274858 237.1
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.