CID 492984

Sc-106

Structural Information

Molecular Formula
C15H17N5O4
SMILES
C#C[C@@H](CC(=O)O)NC(=O)CNC(=O)C1=CC(=CC=C1)N=C(N)N
InChI
InChI=1S/C15H17N5O4/c1-2-10(7-13(22)23)19-12(21)8-18-14(24)9-4-3-5-11(6-9)20-15(16)17/h1,3-6,10H,7-8H2,(H,18,24)(H,19,21)(H,22,23)(H4,16,17,20)/t10-/m0/s1
InChIKey
IABCGGIFHPDBCJ-JTQLQIEISA-N
Compound name
(3R)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

331.12805 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13533 186.6
[M+Na]+ 354.11727 189.7
[M-H]- 330.12077 186.5
[M+NH4]+ 349.16187 195.5
[M+K]+ 370.09121 188.4
[M+H-H2O]+ 314.12531 171.8
[M+HCOO]- 376.12625 203.0
[M+CH3COO]- 390.14190 225.8
[M+Na-2H]- 352.10272 182.7
[M]+ 331.12750 176.3
[M]- 331.12860 176.3
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