CID 11193055

Chembl190570

Structural Information

Molecular Formula
C31H41ClN6O7
SMILES
CC(C)C[C@@H](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/C31H41ClN6O7/c1-19(2)16-25(35-30(41)27(20(3)4)36-31(42)37-12-14-45-15-13-37)28(39)34-26(17-21-8-6-5-7-9-21)29(40)33-24-11-10-22(38(43)44)18-23(24)32/h5-11,18-20,25-27H,12-17H2,1-4H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)/t25-,26-,27-/m0/s1
InChIKey
APESTHUDNBUUAQ-QKDODKLFSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-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

644.2725 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.27978 248.3
[M+Na]+ 667.26172 240.2
[M-H]- 643.26522 253.8
[M+NH4]+ 662.30632 243.1
[M+K]+ 683.23566 237.3
[M+H-H2O]+ 627.26976 242.1
[M+HCOO]- 689.27070 255.6
[M+CH3COO]- 703.28635 269.9
[M+Na-2H]- 665.24717 243.2
[M]+ 644.27195 245.5
[M]- 644.27305 245.5
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.