CID 128726

N(g)-nitroarginine-4-nitroanilide

Structural Information

Molecular Formula
C12H17N7O5
SMILES
C1=CC(=CC=C1NC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N)[N+](=O)[O-]
InChI
InChI=1S/C12H17N7O5/c13-10(2-1-7-15-12(14)17-19(23)24)11(20)16-8-3-5-9(6-4-8)18(21)22/h3-6,10H,1-2,7,13H2,(H,16,20)(H3,14,15,17)/t10-/m0/s1
InChIKey
LNWGWFVAPQTGMG-JTQLQIEISA-N
Compound name
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-(4-nitrophenyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

18
Patents

339.12912 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13640 165.6
[M+Na]+ 362.11834 165.2
[M-H]- 338.12184 233.3
[M+NH4]+ 357.16294 225.9
[M+K]+ 378.09228 156.8
[M+H-H2O]+ 322.12638 164.9
[M+HCOO]- 384.12732 228.6
[M+CH3COO]- 398.14297 210.2
[M+Na-2H]- 360.10379 171.7
[M]+ 339.12857 204.3
[M]- 339.12967 204.3
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