CID 130119

Naltiazem hydrochloride

Structural Information

Molecular Formula
C26H28N2O4S
SMILES
CC(=O)O[C@@H]1[C@@H](SC2=C(C=CC3=CC=CC=C32)N(C1=O)CCN(C)C)C4=CC=C(C=C4)OC
InChI
InChI=1S/C26H28N2O4S/c1-17(29)32-23-24(19-9-12-20(31-4)13-10-19)33-25-21-8-6-5-7-18(21)11-14-22(25)28(26(23)30)16-15-27(2)3/h5-14,23-24H,15-16H2,1-4H3/t23-,24+/m1/s1
InChIKey
GWVJLVHNKMLXRM-RPWUZVMVSA-N
Compound name
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

33
Patents

464.17697 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.18425 212.3
[M+Na]+ 487.16619 216.8
[M-H]- 463.16969 220.8
[M+NH4]+ 482.21079 221.5
[M+K]+ 503.14013 218.1
[M+H-H2O]+ 447.17423 203.9
[M+HCOO]- 509.17517 224.0
[M+CH3COO]- 523.19082 240.3
[M+Na-2H]- 485.15164 211.2
[M]+ 464.17642 215.8
[M]- 464.17752 215.8
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.