CID 90658243

2-hydroxyspirilloxanthin

Structural Information

Molecular Formula
C42H60O3
SMILES
C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(C(C)(C)OC)O)\C)\C)/C=C/CC(C)(C)OC
InChI
InChI=1S/C42H60O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32,40,43H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+
InChIKey
AVHQKPCIRVFOIC-MRLRKSOKSA-N
Compound name
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.4542 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.46148 236.8
[M+Na]+ 635.44342 243.1
[M+NH4]+ 630.48802 241.5
[M+K]+ 651.41736 240.6
[M-H]- 611.44692 234.3
[M+Na-2H]- 633.42887 241.4
[M]+ 612.45365 237.5
[M]- 612.45475 237.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.