CID 213762

2-(p-chlorophenoxy)-2-methylpropionic acid triester with pyridoxol hydrochloride

Structural Information

Molecular Formula
C38H38Cl3NO9
SMILES
CC1=NC=CC(=C1C(C2=C(C=CC(=C2)OC(C)(C)C(=O)O)Cl)OC(=O)C(C)(C)OC3=CC=C(C=C3)Cl)CC4=C(C=CC(=C4)Cl)OC(C)(C)C(=O)O
InChI
InChI=1S/C38H38Cl3NO9/c1-21-31(22(16-17-42-21)18-23-19-25(40)10-15-30(23)51-37(4,5)34(45)46)32(28-20-27(13-14-29(28)41)50-36(2,3)33(43)44)48-35(47)38(6,7)49-26-11-8-24(39)9-12-26/h8-17,19-20,32H,18H2,1-7H3,(H,43,44)(H,45,46)
InChIKey
BLHLKSLYBVNGOR-UHFFFAOYSA-N
Compound name
2-[3-[[4-[[2-(2-carboxypropan-2-yloxy)-5-chlorophenyl]methyl]-2-methylpyridin-3-yl]-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxymethyl]-4-chlorophenoxy]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.1612 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.16848 253.6
[M+Na]+ 780.15042 256.2
[M-H]- 756.15392 261.3
[M+NH4]+ 775.19502 249.0
[M+K]+ 796.12436 255.6
[M+H-H2O]+ 740.15846 244.2
[M+HCOO]- 802.15940 248.0
[M+CH3COO]- 816.17505 279.1
[M+Na-2H]- 778.13587 251.0
[M]+ 757.16065 266.9
[M]- 757.16175 266.9
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.