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]+ 603.404376 232.6
[M+Na]+ 625.386318 235.1
[M-H]- 601.389824 233.9
[M+NH4]+ 620.430923 240.3
[M+K]+ 641.360258 229.4
[M+H-H2O]+ 585.394360 234.7
[M+HCOO]- 647.395301 233.0
[M+CH3COO]- 661.410951 254.7
[M+Na-2H]- 623.371766 225.2
[M]+ 602.39655142 235.4
[M]- 602.39764858 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.