CID 10472681

Deacetyl-n,o-didemethyldiltiazem

Structural Information

Molecular Formula
C18H20N2O3S
SMILES
CNCCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C18H20N2O3S/c1-19-10-11-20-14-4-2-3-5-15(14)24-17(16(22)18(20)23)12-6-8-13(21)9-7-12/h2-9,16-17,19,21-22H,10-11H2,1H3/t16-,17+/m1/s1
InChIKey
ZTRZZXJIQHVVGS-SJORKVTESA-N
Compound name
(2S,3S)-3-hydroxy-2-(4-hydroxyphenyl)-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

344.11948 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.12676 180.3
[M+Na]+ 367.10870 185.3
[M-H]- 343.11220 184.9
[M+NH4]+ 362.15330 191.6
[M+K]+ 383.08264 184.9
[M+H-H2O]+ 327.11674 173.2
[M+HCOO]- 389.11768 192.2
[M+CH3COO]- 403.13333 188.7
[M+Na-2H]- 365.09415 180.9
[M]+ 344.11893 177.5
[M]- 344.12003 177.5
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

patents stripe