CID 15959313

Chembl360835

Structural Information

Molecular Formula
C33H45ClN6O8
SMILES
CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C33H45ClN6O8/c1-7-27(42)38-28(19(4)5)32(45)36-25(15-18(2)3)31(44)39-29(20(6)41)33(46)37-26(16-21-11-9-8-10-12-21)30(43)35-24-14-13-22(40(47)48)17-23(24)34/h8-14,17-20,25-26,28-29,41H,7,15-16H2,1-6H3,(H,35,43)(H,36,45)(H,37,46)(H,38,42)(H,39,44)/t20?,25-,26-,28-,29-/m0/s1
InChIKey
DHJAWPMDJISKEQ-HNLCQUMASA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

688.29877 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.30605 241.1
[M+Na]+ 711.28799 258.7
[M-H]- 687.29149 260.2
[M+NH4]+ 706.33259 257.3
[M+K]+ 727.26193 253.8
[M+H-H2O]+ 671.29603 237.4
[M+HCOO]- 733.29697 226.0
[M+CH3COO]- 747.31262 280.2
[M+Na-2H]- 709.27344 281.8
[M]+ 688.29822 229.0
[M]- 688.29932 229.0
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.