CID 492420

Chembl295490

Structural Information

Molecular Formula
C15H25N3O5
SMILES
CCCN(CCC)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N)NC(=O)C
InChI
InChI=1S/C15H25N3O5/c1-4-6-18(7-5-2)14(20)13-12(17-9(3)19)10(16)8-11(23-13)15(21)22/h8,10,12-13H,4-7,16H2,1-3H3,(H,17,19)(H,21,22)/t10-,12+,13+/m0/s1
InChIKey
ZXZWQHMARLSKTR-CYZMBNFOSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

327.1794 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.18668 180.5
[M+Na]+ 350.16862 183.0
[M-H]- 326.17212 183.5
[M+NH4]+ 345.21322 191.8
[M+K]+ 366.14256 184.0
[M+H-H2O]+ 310.17666 172.6
[M+HCOO]- 372.17760 199.2
[M+CH3COO]- 386.19325 219.5
[M+Na-2H]- 348.15407 177.5
[M]+ 327.17885 180.5
[M]- 327.17995 180.5
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