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
2
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]+ 417.140476 191.2
[M+Na]+ 439.122418 192.3
[M-H]- 415.125924 195.9
[M+NH4]+ 434.167023 197.9
[M+K]+ 455.096358 186.6
[M+H-H2O]+ 399.130460 185.7
[M+HCOO]- 461.131401 214.6
[M+CH3COO]- 475.147051 223.0
[M+Na-2H]- 437.107866 194.4
[M]+ 416.13265142 190.3
[M]- 416.13374858 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.