CID 90659206

2,2-dihydroxyspirilloxanthin

Structural Information

Molecular Formula
C42H60O4
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)O)\C)\C)/C=C/CC(C)(C)OC
InChI
InChI=1S/C42H60O4/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-32-40(7,8)45-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-33-42(43,44)41(9,10)46-12/h13-31,33,43-44H,32H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,33-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+
InChIKey
XUYXCIAFJRLHMN-GWSMOWMWSA-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-tridecaene-3,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.44916 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.45644 231.9
[M+Na]+ 651.43838 238.3
[M+NH4]+ 646.48298 236.5
[M+K]+ 667.41232 235.0
[M-H]- 627.44188 229.8
[M+Na-2H]- 649.42383 236.9
[M]+ 628.44861 232.6
[M]- 628.44971 232.6
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.