CID 5905026

4,4-(3',3-dicarboxy-5',5-dichloro-4',4-dihydroxydiphenyl)-3-butene-1-yl oleyl phosphate

Structural Information

Molecular Formula
C36H49Cl2O10P
SMILES
CCCCCCCC/C=C/CCCCCCCCOP(=O)(O)OCCC=C(C1=CC(=C(C(=C1)Cl)O)C(=O)O)C2=CC(=C(C(=C2)Cl)O)C(=O)O
InChI
InChI=1S/C36H49Cl2O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-47-49(45,46)48-21-18-19-28(26-22-29(35(41)42)33(39)31(37)24-26)27-23-30(36(43)44)34(40)32(38)25-27/h9-10,19,22-25,39-40H,2-8,11-18,20-21H2,1H3,(H,41,42)(H,43,44)(H,45,46)/b10-9+
InChIKey
QBZTTZQDPVIIBR-MDZDMXLPSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxybut-1-enyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

742.244 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.25128 237.7
[M+Na]+ 765.23322 240.9
[M-H]- 741.23672 235.3
[M+NH4]+ 760.27782 240.3
[M+K]+ 781.20716 237.7
[M+H-H2O]+ 725.24126 229.3
[M+HCOO]- 787.24220 248.7
[M+CH3COO]- 801.25785 274.4
[M+Na-2H]- 763.21867 221.2
[M]+ 742.24345 238.0
[M]- 742.24455 238.0
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.