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

literature stripe

Patent stripe

patents stripe