CID 132181249

Schembl19657148

Structural Information

Molecular Formula
C31H26BrClN2O5
SMILES
C1=CC=C(C=C1)C2=CC=CC(=C2Br)COC3=C(C=C(C(=C3)OCC4=CC(=CC=C4)C#N)CNC(CO)C(=O)O)Cl
InChI
InChI=1S/C31H26BrClN2O5/c32-30-23(10-5-11-25(30)22-8-2-1-3-9-22)19-40-29-14-28(39-18-21-7-4-6-20(12-21)15-34)24(13-26(29)33)16-35-27(17-36)31(37)38/h1-14,27,35-36H,16-19H2,(H,37,38)
InChIKey
GSJUKYYDHBOJEP-UHFFFAOYSA-N
Compound name
2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

620.07135 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.07863 235.9
[M+Na]+ 643.06057 241.2
[M+NH4]+ 638.10517 235.2
[M+K]+ 659.03451 234.9
[M-H]- 619.06407 234.3
[M+Na-2H]- 641.04602 237.7
[M]+ 620.07080 234.8
[M]- 620.07190 234.8
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

patents stripe