CID 505935

Carboxamide deriv. 4d

Structural Information

Molecular Formula
C12H19N3O5
SMILES
CCCNC(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N)NC(=O)C
InChI
InChI=1S/C12H19N3O5/c1-3-4-14-11(17)10-9(15-6(2)16)7(13)5-8(20-10)12(18)19/h5,7,9-10H,3-4,13H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t7-,9+,10+/m0/s1
InChIKey
NHZGEIOEGKPACO-FXBDTBDDSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-amino-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

285.13248 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.13976 166.9
[M+Na]+ 308.12170 170.5
[M-H]- 284.12520 169.0
[M+NH4]+ 303.16630 179.3
[M+K]+ 324.09564 170.7
[M+H-H2O]+ 268.12974 159.5
[M+HCOO]- 330.13068 186.0
[M+CH3COO]- 344.14633 207.3
[M+Na-2H]- 306.10715 166.1
[M]+ 285.13193 164.6
[M]- 285.13303 164.6
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