CID 90657261

2'-hydroxy-2-oxospirilloxanthin

Structural Information

Molecular Formula
C42H58O4
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(C(C)(C)OC)O
InChI
InChI=1S/C42H58O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32,39,43H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
InChIKey
UMEYQXNKNUVLNE-YDDLGYPNSA-N
Compound name
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-30-hydroxy-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-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.43353 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.44081 237.3
[M+Na]+ 649.42275 243.6
[M+NH4]+ 644.46735 243.3
[M+K]+ 665.39669 241.6
[M-H]- 625.42625 237.1
[M+Na-2H]- 647.40820 242.6
[M]+ 626.43298 238.8
[M]- 626.43408 238.8
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.