CID 490475

(2r,3r)-3-(acetylamino)-4-[amino(iminomethyl)amino]-2-(2-methylpropanoyl)-3,4-dihydro-2h-pyran-6-carboxylic acid

Structural Information

Molecular Formula
C13H20N4O5
SMILES
CC(C)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C
InChI
InChI=1S/C13H20N4O5/c1-5(2)10(19)11-9(16-6(3)18)7(17-13(14)15)4-8(22-11)12(20)21/h4-5,7,9,11H,1-3H3,(H,16,18)(H,20,21)(H4,14,15,17)/t7-,9+,11+/m0/s1
InChIKey
IYNWTWGXNZQFAG-JVUFJMBOSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-methylpropanoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.14337 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.15065 175.2
[M+Na]+ 335.13259 177.8
[M-H]- 311.13609 178.1
[M+NH4]+ 330.17719 186.3
[M+K]+ 351.10653 179.1
[M+H-H2O]+ 295.14063 167.3
[M+HCOO]- 357.14157 194.0
[M+CH3COO]- 371.15722 219.1
[M+Na-2H]- 333.11804 171.2
[M]+ 312.14282 171.4
[M]- 312.14392 171.4
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.