CID 90657233

2',2'-dihydroxy-2-oxospirilloxanthin

Structural Information

Molecular Formula
C42H58O5
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)OC)(O)O)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(C)OC
InChI
InChI=1S/C42H58O5/c1-33(21-15-23-35(3)25-17-27-37(5)29-30-39(43)40(7,8)46-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)31-32-42(44,45)41(9,10)47-12/h13-32,44-45H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,30-29+,32-31+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
InChIKey
PMHQKXGSEPQTLQ-MRPVJXBNSA-N
Compound name
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-30,30-dihydroxy-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

642.4284 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.43568 232.3
[M+Na]+ 665.41762 238.7
[M+NH4]+ 660.46222 238.2
[M+K]+ 681.39156 235.9
[M-H]- 641.42112 232.5
[M+Na-2H]- 663.40307 238.0
[M]+ 642.42785 233.8
[M]- 642.42895 233.8
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.