CID 67668482

L-693612

Structural Information

Molecular Formula
C14H24N2O5S3
SMILES
CCCN[C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC
InChI
InChI=1S/C14H24N2O5S3/c1-3-6-16-12-8-10(5-4-7-21-2)23(17,18)14-11(12)9-13(22-14)24(15,19)20/h9-10,12,16H,3-8H2,1-2H3,(H2,15,19,20)/t10-,12-/m0/s1
InChIKey
JNPHBSXNRNBLCV-JQWIXIFHSA-N
Compound name
(4S,6S)-6-(3-methoxypropyl)-7,7-dioxo-4-(propylamino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

396.08475 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09203 186.5
[M+Na]+ 419.07397 190.8
[M+NH4]+ 414.11857 192.8
[M+K]+ 435.04791 182.1
[M-H]- 395.07747 185.6
[M+Na-2H]- 417.05942 187.4
[M]+ 396.08420 187.9
[M]- 396.08530 187.9
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