CID 11491101

Bis-anilide

Structural Information

Molecular Formula
C34H30Cl2N6O9
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)NC(=O)C[C@@H](C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NC4=C(C=C(C=C4)[N+](=O)[O-])Cl)O
InChI
InChI=1S/C34H30Cl2N6O9/c35-24-17-22(41(48)49)11-13-26(24)38-32(45)28(15-20-7-3-1-4-8-20)37-31(44)19-30(43)34(47)40-29(16-21-9-5-2-6-10-21)33(46)39-27-14-12-23(42(50)51)18-25(27)36/h1-14,17-18,28-30,43H,15-16,19H2,(H,37,44)(H,38,45)(H,39,46)(H,40,47)/t28-,29-,30-/m0/s1
InChIKey
FCKXGFANXSHGAW-DTXPUJKBSA-N
Compound name
(2S)-N,N'-bis[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]-2-hydroxybutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1564
Patents

736.14514 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.15242 211.8
[M+Na]+ 759.13436 218.4
[M-H]- 735.13786 220.1
[M+NH4]+ 754.17896 219.9
[M+K]+ 775.10830 212.5
[M+H-H2O]+ 719.14240 196.5
[M+HCOO]- 781.14334 221.8
[M+CH3COO]- 795.15899 270.0
[M+Na-2H]- 757.11981 262.7
[M]+ 736.14459 275.0
[M]- 736.14569 275.0
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

patents stripe