CID 11433652

Chembl189992

Structural Information

Molecular Formula
C33H38ClN5O6
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)C3=CC=CC=C3
InChI
InChI=1S/C33H38ClN5O6/c1-20(2)17-27(37-33(43)29(21(3)4)38-30(40)23-13-9-6-10-14-23)31(41)36-28(18-22-11-7-5-8-12-22)32(42)35-26-16-15-24(39(44)45)19-25(26)34/h5-16,19-21,27-29H,17-18H2,1-4H3,(H,35,42)(H,36,41)(H,37,43)(H,38,40)/t27-,28-,29-/m0/s1
InChIKey
FFCGZGMUMIRKAU-AWCRTANDSA-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]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

635.25104 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.25832 249.1
[M+Na]+ 658.24026 242.7
[M-H]- 634.24376 255.6
[M+NH4]+ 653.28486 246.8
[M+K]+ 674.21420 237.8
[M+H-H2O]+ 618.24830 243.1
[M+HCOO]- 680.24924 261.5
[M+CH3COO]- 694.26489 269.2
[M+Na-2H]- 656.22571 243.5
[M]+ 635.25049 248.6
[M]- 635.25159 248.6
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.