CID 138748934

Chembl4785255

Structural Information

Molecular Formula
C34H30ClN5O5
SMILES
CC1=C(C=CC=C1C2=NC3=CC=CC=C3N=C2)COC4=C(C=C(C(=C4)OCC5=CC(=CN=C5)C#N)CN[C@](C)(CO)C(=O)O)Cl
InChI
InChI=1S/C34H30ClN5O5/c1-21-24(6-5-7-26(21)30-17-38-28-8-3-4-9-29(28)40-30)19-45-32-12-31(44-18-23-10-22(13-36)14-37-15-23)25(11-27(32)35)16-39-34(2,20-41)33(42)43/h3-12,14-15,17,39,41H,16,18-20H2,1-2H3,(H,42,43)/t34-/m1/s1
InChIKey
KJGBSKXWCFJEDI-UUWRZZSWSA-N
Compound name
(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-2-ylphenyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

623.19354 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.200816 252.5
[M+Na]+ 646.182758 259.1
[M-H]- 622.186264 255.1
[M+NH4]+ 641.227363 248.4
[M+K]+ 662.156698 249.4
[M+H-H2O]+ 606.190800 232.2
[M+HCOO]- 668.191741 256.0
[M+CH3COO]- 682.207391 266.2
[M+Na-2H]- 644.168206 251.8
[M]+ 623.19299142 251.5
[M]- 623.19408858 251.5
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.