CID 11456839

N,n'-bis[(1s)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]butanediamide

Structural Information

Molecular Formula
C34H30Cl2N6O8
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)NC(=O)CCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NC4=C(C=C(C=C4)[N+](=O)[O-])Cl
InChI
InChI=1S/C34H30Cl2N6O8/c35-25-19-23(41(47)48)11-13-27(25)39-33(45)29(17-21-7-3-1-4-8-21)37-31(43)15-16-32(44)38-30(18-22-9-5-2-6-10-22)34(46)40-28-14-12-24(42(49)50)20-26(28)36/h1-14,19-20,29-30H,15-18H2,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/t29-,30-/m0/s1
InChIKey
YBGOZUJDVQRSAZ-KYJUHHDHSA-N
Compound name
N,N'-bis[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

720.1502 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.15748 259.6
[M+Na]+ 743.13942 251.9
[M-H]- 719.14292 267.2
[M+NH4]+ 738.18402 252.9
[M+K]+ 759.11336 242.5
[M+H-H2O]+ 703.14746 256.4
[M+HCOO]- 765.14840 270.0
[M+CH3COO]- 779.16405 269.5
[M+Na-2H]- 741.12487 259.8
[M]+ 720.14965 259.1
[M]- 720.15075 259.1
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.