CID 492427

Chembl346767

Structural Information

Molecular Formula
C16H27N3O5
SMILES
CCCN(CCC)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N)NC(=O)CC
InChI
InChI=1S/C16H27N3O5/c1-4-7-19(8-5-2)15(21)14-13(18-12(20)6-3)10(17)9-11(24-14)16(22)23/h9-10,13-14H,4-8,17H2,1-3H3,(H,18,20)(H,22,23)/t10-,13+,14+/m0/s1
InChIKey
SVNMOASEXDAETI-ZLKJLUDKSA-N
Compound name
(2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-(propanoylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

341.19507 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.20235 185.0
[M+Na]+ 364.18429 187.1
[M-H]- 340.18779 187.8
[M+NH4]+ 359.22889 195.8
[M+K]+ 380.15823 187.9
[M+H-H2O]+ 324.19233 177.0
[M+HCOO]- 386.19327 203.4
[M+CH3COO]- 400.20892 222.4
[M+Na-2H]- 362.16974 181.6
[M]+ 341.19452 185.4
[M]- 341.19562 185.4
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