CID 172954931

Ns00070893

Structural Information

Molecular Formula
C11H22N8O4
SMILES
C1[C@H](CN[C@@H]1C(=O)N)NC(=O)[C@H](CCCN/C(=N/[N+](=O)[O-])/N)N
InChI
InChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1
InChIKey
IUFRDGFKAVLPFZ-CSMHCCOUSA-N
Compound name
(2S,4R)-4-[[(2S)-2-amino-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]amino]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

5
Patents

330.1764 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.18368 163.5
[M+Na]+ 353.16562 161.7
[M-H]- 329.16912 163.6
[M+NH4]+ 348.21022 173.3
[M+K]+ 369.13956 158.0
[M+H-H2O]+ 313.17366 158.4
[M+HCOO]- 375.17460 186.1
[M+CH3COO]- 389.19025 215.0
[M+Na-2H]- 351.15107 164.4
[M]+ 330.17585 151.8
[M]- 330.17695 151.8
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.