CID 15959314

Chembl363242

Structural Information

Molecular Formula
C35H48ClN7O9
SMILES
CC(C)C[C@@H](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)NC(=O)[C@H](C(C)C)NC(=O)N3CCOCC3
InChI
InChI=1S/C35H48ClN7O9/c1-20(2)17-27(38-33(47)29(21(3)4)41-35(49)42-13-15-52-16-14-42)32(46)40-30(22(5)44)34(48)39-28(18-23-9-7-6-8-10-23)31(45)37-26-12-11-24(43(50)51)19-25(26)36/h6-12,19-22,27-30,44H,13-18H2,1-5H3,(H,37,45)(H,38,47)(H,39,48)(H,40,46)(H,41,49)/t22?,27-,28-,29-,30-/m0/s1
InChIKey
BHYPHRIADFRFJI-KGQUHYFJSA-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]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

745.3202 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.32748 248.5
[M+Na]+ 768.30942 248.8
[M-H]- 744.31292 253.6
[M+NH4]+ 763.35402 252.9
[M+K]+ 784.28336 243.7
[M+H-H2O]+ 728.31746 230.1
[M+HCOO]- 790.31840 254.0
[M+CH3COO]- 804.33405 288.7
[M+Na-2H]- 766.29487 292.5
[M]+ 745.31965 300.4
[M]- 745.32075 300.4
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.