CID 4369102

Al-4623a free base

Structural Information

Molecular Formula
C11H19N3O5S3
SMILES
CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCOC
InChI
InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m0/s1
InChIKey
XACIEZJJSXJZMD-VIFPVBQESA-N
Compound name
(4R)-4-(ethylamino)-2-(2-methoxyethyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

369.04868 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.05596 175.8
[M+Na]+ 392.03790 183.1
[M-H]- 368.04140 176.0
[M+NH4]+ 387.08250 190.7
[M+K]+ 408.01184 176.9
[M+H-H2O]+ 352.04594 171.5
[M+HCOO]- 414.04688 180.3
[M+CH3COO]- 428.06253 212.8
[M+Na-2H]- 390.02335 179.7
[M]+ 369.04813 179.5
[M]- 369.04923 179.5
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