CID 505939

Carboxamide deriv. 4f

Structural Information

Molecular Formula
C13H21N3O5
SMILES
CCCN(C)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N)NC(=O)C
InChI
InChI=1S/C13H21N3O5/c1-4-5-16(3)12(18)11-10(15-7(2)17)8(14)6-9(21-11)13(19)20/h6,8,10-11H,4-5,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,10+,11+/m0/s1
InChIKey
MSQFCWWHCMTEME-JMJZKYOTSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-amino-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

299.14813 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15541 171.4
[M+Na]+ 322.13735 174.8
[M-H]- 298.14085 174.8
[M+NH4]+ 317.18195 183.9
[M+K]+ 338.11129 176.2
[M+H-H2O]+ 282.14539 163.9
[M+HCOO]- 344.14633 190.7
[M+CH3COO]- 358.16198 213.5
[M+Na-2H]- 320.12280 169.4
[M]+ 299.14758 170.7
[M]- 299.14868 170.7
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