CID 101657590

N,o-didesmethyl diltiazem

Structural Information

Molecular Formula
C20H22N2O4S
SMILES
CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCNC)C3=CC=C(C=C3)O
InChI
InChI=1S/C20H22N2O4S/c1-13(23)26-18-19(14-7-9-15(24)10-8-14)27-17-6-4-3-5-16(17)22(20(18)25)12-11-21-2/h3-10,18-19,21,24H,11-12H2,1-2H3/t18-,19+/m1/s1
InChIKey
WRFWPKPPSGMXIS-MOPGFXCFSA-N
Compound name
[(2S,3S)-2-(4-hydroxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

386.13004 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.137316 190.5
[M+Na]+ 409.119258 194.8
[M-H]- 385.122764 196.1
[M+NH4]+ 404.163863 200.6
[M+K]+ 425.093198 195.6
[M+H-H2O]+ 369.127300 182.8
[M+HCOO]- 431.128241 202.5
[M+CH3COO]- 445.143891 219.6
[M+Na-2H]- 407.104706 189.8
[M]+ 386.12949142 190.1
[M]- 386.13058858 190.1
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

No patent data available for this compound.