CID 492430

Chembl348995

Structural Information

Molecular Formula
C14H25N3O6S
SMILES
CCCN(CCC)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N)NS(=O)(=O)C
InChI
InChI=1S/C14H25N3O6S/c1-4-6-17(7-5-2)13(18)12-11(16-24(3,21)22)9(15)8-10(23-12)14(19)20/h8-9,11-12,16H,4-7,15H2,1-3H3,(H,19,20)/t9-,11+,12+/m0/s1
InChIKey
APKYSPQZGHGNAC-MVWJERBFSA-N
Compound name
(2R,3R,4S)-4-amino-2-(dipropylcarbamoyl)-3-(methanesulfonamido)-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

363.1464 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15368 182.6
[M+Na]+ 386.13562 185.2
[M-H]- 362.13912 185.2
[M+NH4]+ 381.18022 192.6
[M+K]+ 402.10956 185.0
[M+H-H2O]+ 346.14366 175.0
[M+HCOO]- 408.14460 195.8
[M+CH3COO]- 422.16025 221.8
[M+Na-2H]- 384.12107 181.3
[M]+ 363.14585 185.1
[M]- 363.14695 185.1
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.