CID 502280

Chembl1185467

Structural Information

Molecular Formula
C12H20N4O6
SMILES
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1C[C@@H](CO)O)C(=O)O)N=C(N)N
InChI
InChI=1S/C12H20N4O6/c1-5(18)15-10-7(16-12(13)14)3-9(11(20)21)22-8(10)2-6(19)4-17/h3,6-8,10,17,19H,2,4H2,1H3,(H,15,18)(H,20,21)(H4,13,14,16)/t6-,7-,8-,10+/m0/s1
InChIKey
NQOMZEWHQOCJBS-AZQAYCESSA-N
Compound name
(2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2S)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.13828 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14556 173.5
[M+Na]+ 339.12750 175.3
[M-H]- 315.13100 173.6
[M+NH4]+ 334.17210 183.0
[M+K]+ 355.10144 176.1
[M+H-H2O]+ 299.13554 165.5
[M+HCOO]- 361.13648 190.6
[M+CH3COO]- 375.15213 214.3
[M+Na-2H]- 337.11295 170.5
[M]+ 316.13773 168.4
[M]- 316.13883 168.4
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.