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]+ 587.40948 241.1
[M+Na]+ 609.39142 241.2
[M-H]- 585.39492 240.4
[M+NH4]+ 604.43602 250.5
[M+K]+ 625.36536 231.3
[M+H-H2O]+ 569.39946 238.9
[M+HCOO]- 631.40040 245.5
[M+CH3COO]- 645.41605 254.1
[M+Na-2H]- 607.37687 226.7
[M]+ 586.40165 237.1
[M]- 586.40275 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.