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]+ 643.435676 235.2
[M+Na]+ 665.417618 246.2
[M-H]- 641.421124 242.0
[M+NH4]+ 660.462223 249.9
[M+K]+ 681.391558 251.3
[M+H-H2O]+ 625.425660 231.6
[M+HCOO]- 687.426601 236.6
[M+CH3COO]- 701.442251 263.4
[M+Na-2H]- 663.403066 226.7
[M]+ 642.42785142 237.4
[M]- 642.42894858 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.