CID 9912743

232271-19-1

Structural Information

Molecular Formula
C24H21Cl2NO5
SMILES
COC1=C(C(=CC=C1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1
InChIKey
DRSJLVGDSNWQBI-SFHVURJKSA-N
Compound name
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

280
Patents

473.07968 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.08696 205.8
[M+Na]+ 496.06890 212.7
[M-H]- 472.07240 213.8
[M+NH4]+ 491.11350 214.1
[M+K]+ 512.04284 207.1
[M+H-H2O]+ 456.07694 197.8
[M+HCOO]- 518.07788 216.6
[M+CH3COO]- 532.09353 234.6
[M+Na-2H]- 494.05435 203.5
[M]+ 473.07913 213.3
[M]- 473.08023 213.3
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.