CID 15959316

Anilide inhibitor 4j

Structural Information

Molecular Formula
C38H42ClN7O9
SMILES
CC1=CC(=NO1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NC4=C(C=C(C=C4)[N+](=O)[O-])Cl
InChI
InChI=1S/C38H42ClN7O9/c1-21(2)32(43-36(50)31-17-22(3)55-45-31)37(51)41-30(19-25-13-9-6-10-14-25)35(49)44-33(23(4)47)38(52)42-29(18-24-11-7-5-8-12-24)34(48)40-28-16-15-26(46(53)54)20-27(28)39/h5-17,20-21,23,29-30,32-33,47H,18-19H2,1-4H3,(H,40,48)(H,41,51)(H,42,52)(H,43,50)(H,44,49)/t23?,29-,30-,32-,33-/m0/s1
InChIKey
GGJACBVAQGGMCL-AUAZBNJCSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

775.27325 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.28053 250.5
[M+Na]+ 798.26247 254.3
[M-H]- 774.26597 258.4
[M+NH4]+ 793.30707 256.9
[M+K]+ 814.23641 250.8
[M+H-H2O]+ 758.27051 231.7
[M+HCOO]- 820.27145 257.8
[M+CH3COO]- 834.28710 292.2
[M+Na-2H]- 796.24792 291.3
[M]+ 775.27270 308.5
[M]- 775.27380 308.5
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

No patent data available for this compound.