CID 11274210

(2r,3r)-n,n'-bis[(1s)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]-2,3-dihydroxy-butanediamide

Structural Information

Molecular Formula
C34H30Cl2N6O10
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)NC(=O)[C@@H]([C@H](C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NC4=C(C=C(C=C4)[N+](=O)[O-])Cl)O)O
InChI
InChI=1S/C34H30Cl2N6O10/c35-23-17-21(41(49)50)11-13-25(23)37-31(45)27(15-19-7-3-1-4-8-19)39-33(47)29(43)30(44)34(48)40-28(16-20-9-5-2-6-10-20)32(46)38-26-14-12-22(42(51)52)18-24(26)36/h1-14,17-18,27-30,43-44H,15-16H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)/t27-,28-,29+,30+/m0/s1
InChIKey
FOWAHESGBXYXTH-VZNYXHRGSA-N
Compound name
(2R,3R)-N,N'-bis[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

752.1401 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.14738 211.7
[M+Na]+ 775.12932 217.6
[M-H]- 751.13282 220.6
[M+NH4]+ 770.17392 219.8
[M+K]+ 791.10326 212.3
[M+H-H2O]+ 735.13736 196.1
[M+HCOO]- 797.13830 221.6
[M+CH3COO]- 811.15395 270.7
[M+Na-2H]- 773.11477 263.4
[M]+ 752.13955 275.2
[M]- 752.14065 275.2
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.