CID 506010

Carboxamide deriv. 4c

Structural Information

Molecular Formula
C11H15N3O7
SMILES
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1C(=O)NCC(=O)O)C(=O)O)N
InChI
InChI=1S/C11H15N3O7/c1-4(15)14-8-5(12)2-6(11(19)20)21-9(8)10(18)13-3-7(16)17/h2,5,8-9H,3,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t5-,8+,9+/m0/s1
InChIKey
GJTOJTISYXBEID-LQQYEPNUSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-amino-2-(carboxymethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.091 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09828 165.5
[M+Na]+ 324.08022 168.8
[M-H]- 300.08372 166.4
[M+NH4]+ 319.12482 176.1
[M+K]+ 340.05416 169.8
[M+H-H2O]+ 284.08826 158.2
[M+HCOO]- 346.08920 183.0
[M+CH3COO]- 360.10485 207.6
[M+Na-2H]- 322.06567 164.0
[M]+ 301.09045 162.6
[M]- 301.09155 162.6
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.