CID 505931

Chembl319143

Structural Information

Molecular Formula
C11H17N5O5
SMILES
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1C(=O)NC)C(=O)O)N=C(N)N
InChI
InChI=1S/C11H17N5O5/c1-4(17)15-7-5(16-11(12)13)3-6(10(19)20)21-8(7)9(18)14-2/h3,5,7-8H,1-2H3,(H,14,18)(H,15,17)(H,19,20)(H4,12,13,16)/t5-,7+,8+/m0/s1
InChIKey
XDKAJCDXCBRRHR-UIISKDMLSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(methylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.12296 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.13024 169.7
[M+Na]+ 322.11218 172.5
[M-H]- 298.11568 172.8
[M+NH4]+ 317.15678 181.0
[M+K]+ 338.08612 173.9
[M+H-H2O]+ 282.12022 161.3
[M+HCOO]- 344.12116 191.1
[M+CH3COO]- 358.13681 217.2
[M+Na-2H]- 320.09763 168.3
[M]+ 299.12241 164.9
[M]- 299.12351 164.9
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.