CID 505942

Carboxamide deriv. 4m

Structural Information

Molecular Formula
C14H23N3O5
SMILES
CCCN(CC)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N)NC(=O)C
InChI
InChI=1S/C14H23N3O5/c1-4-6-17(5-2)13(19)12-11(16-8(3)18)9(15)7-10(22-12)14(20)21/h7,9,11-12H,4-6,15H2,1-3H3,(H,16,18)(H,20,21)/t9-,11+,12+/m0/s1
InChIKey
IWSDOYGCCUCLPE-MVWJERBFSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

313.16376 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17104 175.9
[M+Na]+ 336.15298 178.9
[M-H]- 312.15648 179.1
[M+NH4]+ 331.19758 187.9
[M+K]+ 352.12692 180.1
[M+H-H2O]+ 296.16102 168.3
[M+HCOO]- 358.16196 195.0
[M+CH3COO]- 372.17761 216.5
[M+Na-2H]- 334.13843 173.5
[M]+ 313.16321 175.6
[M]- 313.16431 175.6
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