CID 492421

Chembl161629

Structural Information

Molecular Formula
C16H27N3O5
SMILES
CCCN(CCC)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)NC)NC(=O)C
InChI
InChI=1S/C16H27N3O5/c1-5-7-19(8-6-2)15(21)14-13(18-10(3)20)11(17-4)9-12(24-14)16(22)23/h9,11,13-14,17H,5-8H2,1-4H3,(H,18,20)(H,22,23)/t11-,13+,14+/m0/s1
InChIKey
JPSIECUFNYIDPF-IACUBPJLSA-N
Compound name
(2R,3R,4S)-3-acetamido-2-(dipropylcarbamoyl)-4-(methylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

341.19507 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.20235 184.5
[M+Na]+ 364.18429 186.6
[M-H]- 340.18779 187.9
[M+NH4]+ 359.22889 195.6
[M+K]+ 380.15823 187.7
[M+H-H2O]+ 324.19233 176.5
[M+HCOO]- 386.19327 203.5
[M+CH3COO]- 400.20892 222.9
[M+Na-2H]- 362.16974 182.2
[M]+ 341.19452 185.9
[M]- 341.19562 185.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.