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]+ 300.130236 169.7
[M+Na]+ 322.112178 172.5
[M-H]- 298.115684 172.8
[M+NH4]+ 317.156783 181.0
[M+K]+ 338.086118 173.9
[M+H-H2O]+ 282.120220 161.3
[M+HCOO]- 344.121161 191.1
[M+CH3COO]- 358.136811 217.2
[M+Na-2H]- 320.097626 168.3
[M]+ 299.12241142 164.9
[M]- 299.12350858 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.