CID 15959315

Chembl372005

Structural Information

Molecular Formula
C38H47ClN6O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)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)C(C)(C)C
InChI
InChI=1S/C38H47ClN6O8/c1-22(2)31(44-37(51)38(4,5)6)35(49)41-30(20-25-15-11-8-12-16-25)34(48)43-32(23(3)46)36(50)42-29(19-24-13-9-7-10-14-24)33(47)40-28-18-17-26(45(52)53)21-27(28)39/h7-18,21-23,29-32,46H,19-20H2,1-6H3,(H,40,47)(H,41,49)(H,42,50)(H,43,48)(H,44,51)/t23?,29-,30-,31-,32-/m0/s1
InChIKey
XLJKRLFANZKZDO-FATPHVAISA-N
Compound name
(2S)-N-[(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]-2-(2,2-dimethylpropanoylamino)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

750.3144 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.32168 238.0
[M+Na]+ 773.30362 242.7
[M-H]- 749.30712 246.3
[M+NH4]+ 768.34822 244.6
[M+K]+ 789.27756 234.6
[M+H-H2O]+ 733.31166 218.4
[M+HCOO]- 795.31260 245.9
[M+CH3COO]- 809.32825 288.8
[M+Na-2H]- 771.28907 284.3
[M]+ 750.31385 295.5
[M]- 750.31495 295.5
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.