CID 169501853

Desacetyl-n,o-didesmethyldiltiazem-sulfate

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
2
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 197.2
[M+Na]+ 447.06552 200.5
[M-H]- 423.06902 200.5
[M+NH4]+ 442.11012 204.6
[M+K]+ 463.03946 201.1
[M+H-H2O]+ 407.07356 190.0
[M+HCOO]- 469.07450 203.0
[M+CH3COO]- 483.09015 219.9
[M+Na-2H]- 445.05097 198.5
[M]+ 424.07575 197.0
[M]- 424.07685 197.0
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.