CID 176866

Acitemate

Structural Information

Molecular Formula
C14H18N2O5
SMILES
CCOC(=O)C1=CN=C2[C@@H](CC[C@@H](N2C1=O)C)CC(=O)O
InChI
InChI=1S/C14H18N2O5/c1-3-21-14(20)10-7-15-12-9(6-11(17)18)5-4-8(2)16(12)13(10)19/h7-9H,3-6H2,1-2H3,(H,17,18)/t8-,9-/m0/s1
InChIKey
IRGLQUMAHASUTG-IUCAKERBSA-N
Compound name
2-[(6S,9S)-3-ethoxycarbonyl-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

676
Patents

294.12158 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.128856 164.4
[M+Na]+ 317.110798 172.1
[M-H]- 293.114304 164.8
[M+NH4]+ 312.155403 177.6
[M+K]+ 333.084738 169.7
[M+H-H2O]+ 277.118840 156.8
[M+HCOO]- 339.119781 179.6
[M+CH3COO]- 353.135431 201.6
[M+Na-2H]- 315.096246 166.0
[M]+ 294.12103142 166.6
[M]- 294.12212858 166.6
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