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 235.2
[M+Na]+ 665.41762 246.2
[M-H]- 641.42112 242.0
[M+NH4]+ 660.46222 249.9
[M+K]+ 681.39156 251.3
[M+H-H2O]+ 625.42566 231.6
[M+HCOO]- 687.42660 236.6
[M+CH3COO]- 701.44225 263.4
[M+Na-2H]- 663.40307 226.7
[M]+ 642.42785 237.4
[M]- 642.42895 237.4
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.