CID 169501853

Desacetyl-n,o-didesmethyldiltiazem-sulfate (most probably also at other position possible)

Structural Information

Molecular Formula
C18H20N2O6S2
SMILES
CNCCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)OS(=O)(=O)O
InChI
InChI=1S/C18H20N2O6S2/c1-19-10-11-20-14-4-2-3-5-15(14)27-17(16(21)18(20)22)12-6-8-13(9-7-12)26-28(23,24)25/h2-9,16-17,19,21H,10-11H2,1H3,(H,23,24,25)/t16-,17+/m1/s1
InChIKey
FHXFNTOCOYYLMG-SJORKVTESA-N
Compound name
[4-[(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-2-yl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.0763 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.08358 196.6
[M+Na]+ 447.06552 204.2
[M+NH4]+ 442.11012 200.7
[M+K]+ 463.03946 197.7
[M-H]- 423.06902 197.3
[M+Na-2H]- 445.05097 199.3
[M]+ 424.07575 198.5
[M]- 424.07685 198.5
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.