CID 506043

(2r,3r,4s)-3-acetamido-2-(2,5-dimethylpyrazolidine-1-carbonyl)-4-methyl-3,4-dihydro-2h-pyran-6-carboxylic acid

Structural Information

Molecular Formula
C15H23N3O5
SMILES
C[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)C(=O)N2C(CCN2C)C)C(=O)O
InChI
InChI=1S/C15H23N3O5/c1-8-7-11(15(21)22)23-13(12(8)16-10(3)19)14(20)18-9(2)5-6-17(18)4/h7-9,12-13H,5-6H2,1-4H3,(H,16,19)(H,21,22)/t8-,9?,12+,13+/m0/s1
InChIKey
FBEQMFXGGDANMX-NPJNEXAHSA-N
Compound name
(2R,3R,4S)-3-acetamido-2-(2,5-dimethylpyrazolidine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.16376 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.17104 176.8
[M+Na]+ 348.15298 181.8
[M-H]- 324.15648 180.2
[M+NH4]+ 343.19758 187.9
[M+K]+ 364.12692 181.2
[M+H-H2O]+ 308.16102 169.4
[M+HCOO]- 370.16196 190.4
[M+CH3COO]- 384.17761 210.6
[M+Na-2H]- 346.13843 172.2
[M]+ 325.16321 175.6
[M]- 325.16431 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

No patent data available for this compound.