CID 492980

Schembl6776653

Structural Information

Molecular Formula
C18H20N6O4
SMILES
C1=CC(=CC(=C1)N=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C2=CN=CC=C2
InChI
InChI=1S/C18H20N6O4/c19-18(20)23-13-5-1-3-11(7-13)17(28)22-10-15(25)24-14(8-16(26)27)12-4-2-6-21-9-12/h1-7,9,14H,8,10H2,(H,22,28)(H,24,25)(H,26,27)(H4,19,20,23)
InChIKey
OMPXHPRRBHLSAI-UHFFFAOYSA-N
Compound name
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

384.1546 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.16188 187.7
[M+Na]+ 407.14382 188.3
[M-H]- 383.14732 191.6
[M+NH4]+ 402.18842 194.5
[M+K]+ 423.11776 186.8
[M+H-H2O]+ 367.15186 177.0
[M+HCOO]- 429.15280 209.8
[M+CH3COO]- 443.16845 231.3
[M+Na-2H]- 405.12927 188.1
[M]+ 384.15405 183.1
[M]- 384.15515 183.1
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