CID 3016482

Unii-4m4107ydp2

Structural Information

Molecular Formula
C19H20N4O7
SMILES
COC1=CC(=C(C=C1)NC(=O)NC2=CC=C(C=C2)C(=O)NCCCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C19H20N4O7/c1-30-14-8-9-15(16(11-14)23(28)29)22-19(27)21-13-6-4-12(5-7-13)18(26)20-10-2-3-17(24)25/h4-9,11H,2-3,10H2,1H3,(H,20,26)(H,24,25)(H2,21,22,27)
InChIKey
PTPLEYMLIITMPI-UHFFFAOYSA-N
Compound name
4-[[4-[(4-methoxy-2-nitrophenyl)carbamoylamino]benzoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1332 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.14048 191.2
[M+Na]+ 439.12242 192.3
[M-H]- 415.12592 195.9
[M+NH4]+ 434.16702 197.9
[M+K]+ 455.09636 186.6
[M+H-H2O]+ 399.13046 185.7
[M+HCOO]- 461.13140 214.6
[M+CH3COO]- 475.14705 223.0
[M+Na-2H]- 437.10787 194.4
[M]+ 416.13265 190.3
[M]- 416.13375 190.3
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.