CID 11261805

(2s)-n-[(1s)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]-4-methyl-2-[[(2s)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide

Structural Information

Molecular Formula
C29H38ClN5O6
SMILES
CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C29H38ClN5O6/c1-6-25(36)34-26(18(4)5)29(39)33-23(14-17(2)3)27(37)32-24(15-19-10-8-7-9-11-19)28(38)31-22-13-12-20(35(40)41)16-21(22)30/h7-13,16-18,23-24,26H,6,14-15H2,1-5H3,(H,31,38)(H,32,37)(H,33,39)(H,34,36)/t23-,24-,26-/m0/s1
InChIKey
JRFPSFXDUYXIDU-GNKBHMEESA-N
Compound name
(2S)-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-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

587.25104 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.25832 240.5
[M+Na]+ 610.24026 235.6
[M-H]- 586.24376 246.3
[M+NH4]+ 605.28486 246.1
[M+K]+ 626.21420 230.9
[M+H-H2O]+ 570.24830 236.0
[M+HCOO]- 632.24924 228.5
[M+CH3COO]- 646.26489 261.8
[M+Na-2H]- 608.22571 233.6
[M]+ 587.25049 222.3
[M]- 587.25159 222.3
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.