CID 493872

Chembl55921

Structural Information

Molecular Formula
C13H22N4O4
SMILES
CCCO[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N=C(N)N)C(=O)O
InChI
InChI=1S/C13H22N4O4/c1-3-4-21-10-6-8(12(19)20)5-9(17-13(14)15)11(10)16-7(2)18/h6,9-11H,3-5H2,1-2H3,(H,16,18)(H,19,20)(H4,14,15,17)/t9-,10+,11+/m0/s1
InChIKey
JPGVNBPJSYNZSP-HBNTYKKESA-N
Compound name
(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-propoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

298.1641 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.17138 169.2
[M+Na]+ 321.15332 172.0
[M-H]- 297.15682 171.2
[M+NH4]+ 316.19792 182.5
[M+K]+ 337.12726 171.4
[M+H-H2O]+ 281.16136 161.4
[M+HCOO]- 343.16230 190.6
[M+CH3COO]- 357.17795 215.0
[M+Na-2H]- 319.13877 166.9
[M]+ 298.16355 165.3
[M]- 298.16465 165.3
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

No patent data available for this compound.