CID 6475374

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

Structural Information

Molecular Formula
C36H47Cl2O10P
SMILES
CCCCC/C=C/C/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/C36H47Cl2O10P/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/h6-7,9-10,19,22-25,39-40H,2-5,8,11-18,20-21H2,1H3,(H,41,42)(H,43,44)(H,45,46)/b7-6+,10-9+
InChIKey
YTVOFJMAYQTFPX-AVQMFFATSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[hydroxy-[(9E,12E)-octadeca-9,12-dienoxy]phosphoryl]oxybut-1-enyl]-3-chloro-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

740.2284 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.23568 235.7
[M+Na]+ 763.21762 239.5
[M-H]- 739.22112 234.1
[M+NH4]+ 758.26222 238.7
[M+K]+ 779.19156 235.9
[M+H-H2O]+ 723.22566 227.4
[M+HCOO]- 785.22660 247.5
[M+CH3COO]- 799.24225 273.3
[M+Na-2H]- 761.20307 219.8
[M]+ 740.22785 235.9
[M]- 740.22895 235.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.