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

literature stripe

Patent stripe

patents stripe