CID 117072137

4pox

Structural Information

Molecular Formula
C11H18N4O6
SMILES
C(CC(=O)O)[C@H](C(=O)O)N[C@@H](C/C=C/N=C(N)N)C(=O)O
InChI
InChI=1S/C11H18N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h1,5-7,15H,2-4H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/b5-1+/t6-,7+/m0/s1
InChIKey
DZPHZEAZEBNTEK-NOCGQDKXSA-N
Compound name
(2R)-2-[[(E,1S)-1-carboxy-4-(diaminomethylideneamino)but-3-enyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.12262 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12990 167.9
[M+Na]+ 325.11184 168.3
[M-H]- 301.11534 163.6
[M+NH4]+ 320.15644 178.5
[M+K]+ 341.08578 168.6
[M+H-H2O]+ 285.11988 160.2
[M+HCOO]- 347.12082 186.1
[M+CH3COO]- 361.13647 210.4
[M+Na-2H]- 323.09729 163.1
[M]+ 302.12207 162.8
[M]- 302.12317 162.8
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.