CID 15959318

Chembl189524

Structural Information

Molecular Formula
C36H42ClFN6O8
SMILES
CCC(=O)N[C@@H](C(C)C)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
InChI
InChI=1S/C36H42ClFN6O8/c1-5-30(46)42-31(20(2)3)35(49)40-29(18-23-11-13-24(38)14-12-23)34(48)43-32(21(4)45)36(50)41-28(17-22-9-7-6-8-10-22)33(47)39-27-16-15-25(44(51)52)19-26(27)37/h6-16,19-21,28-29,31-32,45H,5,17-18H2,1-4H3,(H,39,47)(H,40,49)(H,41,50)(H,42,46)(H,43,48)/t21?,28-,29-,31-,32-/m0/s1
InChIKey
QRXOQHITQRAGOI-NJSWJTELSA-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]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methyl-2-(propanoylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

740.2737 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.28098 243.4
[M+Na]+ 763.26292 247.7
[M-H]- 739.26642 251.2
[M+NH4]+ 758.30752 249.8
[M+K]+ 779.23686 240.3
[M+H-H2O]+ 723.27096 224.3
[M+HCOO]- 785.27190 251.0
[M+CH3COO]- 799.28755 287.9
[M+Na-2H]- 761.24837 289.3
[M]+ 740.27315 300.7
[M]- 740.27425 300.7
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.