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]+ 387.13732 190.5
[M+Na]+ 409.11926 194.8
[M-H]- 385.12276 196.1
[M+NH4]+ 404.16386 200.6
[M+K]+ 425.09320 195.6
[M+H-H2O]+ 369.12730 182.8
[M+HCOO]- 431.12824 202.5
[M+CH3COO]- 445.14389 219.6
[M+Na-2H]- 407.10471 189.8
[M]+ 386.12949 190.1
[M]- 386.13059 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.