CID 15959319

Chembl187604

Structural Information

Molecular Formula
C40H42ClFN6O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)F)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Cl)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C40H42ClFN6O8/c1-23(2)34(46-36(50)27-12-8-5-9-13-27)39(53)44-33(21-26-14-16-28(42)17-15-26)38(52)47-35(24(3)49)40(54)45-32(20-25-10-6-4-7-11-25)37(51)43-31-19-18-29(48(55)56)22-30(31)41/h4-19,22-24,32-35,49H,20-21H2,1-3H3,(H,43,51)(H,44,53)(H,45,54)(H,46,50)(H,47,52)/t24?,32-,33-,34-,35-/m0/s1
InChIKey
CQVZLQWNMJRMOA-ZXZBHVKTSA-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]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.2737 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.28098 247.9
[M+Na]+ 811.26292 253.4
[M-H]- 787.26642 256.8
[M+NH4]+ 806.30752 255.0
[M+K]+ 827.23686 245.4
[M+H-H2O]+ 771.27096 227.7
[M+HCOO]- 833.27190 256.0
[M+CH3COO]- 847.28755 294.7
[M+Na-2H]- 809.24837 293.9
[M]+ 788.27315 308.7
[M]- 788.27425 308.7
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.