CID 505937

Chembl100991

Structural Information

Molecular Formula
C12H19N5O5
SMILES
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1C(=O)N(C)C)C(=O)O)N=C(N)N
InChI
InChI=1S/C12H19N5O5/c1-5(18)15-8-6(16-12(13)14)4-7(11(20)21)22-9(8)10(19)17(2)3/h4,6,8-9H,1-3H3,(H,15,18)(H,20,21)(H4,13,14,16)/t6-,8+,9+/m0/s1
InChIKey
QYYCFCXQJFGQJQ-NBEYISGCSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

313.1386 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.14588 174.7
[M+Na]+ 336.12782 177.3
[M-H]- 312.13132 179.1
[M+NH4]+ 331.17242 186.1
[M+K]+ 352.10176 179.9
[M+H-H2O]+ 296.13586 166.2
[M+HCOO]- 358.13680 196.3
[M+CH3COO]- 372.15245 223.2
[M+Na-2H]- 334.11327 172.1
[M]+ 313.13805 171.5
[M]- 313.13915 171.5
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

patents stripe