CID 129579

122024-96-8

Structural Information

Molecular Formula
C23H28N2O3S
SMILES
CC1=CC=C(C=C1)C2C(C(=O)N(C3=C(S2)C=C(C=C3)C)CCN(C)C)OC(=O)C
InChI
InChI=1S/C23H28N2O3S/c1-15-6-9-18(10-7-15)22-21(28-17(3)26)23(27)25(13-12-24(4)5)19-11-8-16(2)14-20(19)29-22/h6-11,14,21-22H,12-13H2,1-5H3
InChIKey
FVGKAJGOHWOXLU-UHFFFAOYSA-N
Compound name
[5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

44
Patents

412.18207 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.189346 198.4
[M+Na]+ 435.171288 203.1
[M-H]- 411.174794 206.5
[M+NH4]+ 430.215893 209.1
[M+K]+ 451.145228 204.7
[M+H-H2O]+ 395.179330 190.3
[M+HCOO]- 457.180271 211.1
[M+CH3COO]- 471.195921 232.2
[M+Na-2H]- 433.156736 195.3
[M]+ 412.18152142 200.9
[M]- 412.18261858 200.9
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