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

literature stripe

Patent stripe

patents stripe