CID 492983

Schembl6780209

Structural Information

Molecular Formula
C18H19N5O5
SMILES
C1=CC(=CC(=C1)NC(=O)N)C(=O)NCC(=O)NC(CC(=O)O)C2=CN=CC=C2
InChI
InChI=1S/C18H19N5O5/c19-18(28)22-13-5-1-3-11(7-13)17(27)21-10-15(24)23-14(8-16(25)26)12-4-2-6-20-9-12/h1-7,9,14H,8,10H2,(H,21,27)(H,23,24)(H,25,26)(H3,19,22,28)
InChIKey
DFPVAVUBCAZMJS-UHFFFAOYSA-N
Compound name
3-[[2-[[3-(carbamoylamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

186
Patents

385.1386 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.14588 186.9
[M+Na]+ 408.12782 187.8
[M-H]- 384.13132 190.0
[M+NH4]+ 403.17242 193.6
[M+K]+ 424.10176 186.2
[M+H-H2O]+ 368.13586 176.7
[M+HCOO]- 430.13680 207.4
[M+CH3COO]- 444.15245 226.4
[M+Na-2H]- 406.11327 187.5
[M]+ 385.13805 183.6
[M]- 385.13915 183.6
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