CID 157009893

5-hydroxycapsanthin-5,6-epoxide

Structural Information

Molecular Formula
C39H54O5
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12C(C[C@@H](CC1(O2)O)O)(C)C)/C=C/C=C(\C)/C=C/C(=O)[C@@]3(C[C@H](CC3(C)C)O)C
InChI
InChI=1S/C39H54O5/c1-28(16-12-18-30(3)20-21-34(42)37(9)26-32(40)24-35(37,5)6)14-10-11-15-29(2)17-13-19-31(4)22-23-38-36(7,8)25-33(41)27-39(38,43)44-38/h10-23,32-33,40-41,43H,24-27H2,1-9H3/b11-10+,16-12+,17-13+,21-20+,23-22+,28-14+,29-15+,30-18+,31-19+/t32-,33-,37-,38?,39?/m0/s1
InChIKey
MTJZYEYMGZZYQD-OPMFDOCVSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-4,6-dihydroxy-2,2-dimethyl-7-oxabicyclo[4.1.0]heptan-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

602.3971 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.40438 232.6
[M+Na]+ 625.38632 235.1
[M-H]- 601.38982 233.9
[M+NH4]+ 620.43092 240.3
[M+K]+ 641.36026 229.4
[M+H-H2O]+ 585.39436 234.7
[M+HCOO]- 647.39530 233.0
[M+CH3COO]- 661.41095 254.7
[M+Na-2H]- 623.37177 225.2
[M]+ 602.39655 235.4
[M]- 602.39765 235.4
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.