CID 448281

Mln-4760

Structural Information

Molecular Formula
C19H23Cl2N3O4
SMILES
CC(C)C[C@@H](C(=O)O)N[C@@H](CC1=CN=CN1CC2=CC(=CC(=C2)Cl)Cl)C(=O)O
InChI
InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
InChIKey
NTCCRGGIJNDEAB-IRXDYDNUSA-N
Compound name
(2S)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

40
References

109
Patents

427.10657 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.11385 196.2
[M+Na]+ 450.09579 205.0
[M+NH4]+ 445.14039 199.7
[M+K]+ 466.06973 203.2
[M-H]- 426.09929 195.3
[M+Na-2H]- 448.08124 198.2
[M]+ 427.10602 197.2
[M]- 427.10712 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe