CID 4052643

Dtxsid30988741

Structural Information

Molecular Formula
C23H25N5O8
SMILES
C1=CC=C(C=C1)CC(C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CNC(=O)CNC(=O)CCC(=O)O
InChI
InChI=1S/C23H25N5O8/c29-19(10-11-22(32)33)24-13-20(30)25-14-21(31)27-18(12-15-4-2-1-3-5-15)23(34)26-16-6-8-17(9-7-16)28(35)36/h1-9,18H,10-14H2,(H,24,29)(H,25,30)(H,26,34)(H,27,31)(H,32,33)
InChIKey
CFYIUBWVKZQDOG-UHFFFAOYSA-N
Compound name
4-[[2-[[2-[[1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14836
References

1733
Patents

499.17032 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.177596 209.5
[M+Na]+ 522.159538 205.5
[M-H]- 498.163044 212.8
[M+NH4]+ 517.204143 222.5
[M+K]+ 538.133478 201.3
[M+H-H2O]+ 482.167580 203.0
[M+HCOO]- 544.168521 218.3
[M+CH3COO]- 558.184171 239.8
[M+Na-2H]- 520.144986 210.1
[M]+ 499.16977142 206.3
[M]- 499.17086858 206.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.