CID 3074221

155444-11-4

Structural Information

Molecular Formula
C21H26N2O3S
SMILES
CN1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)OCCN4CCCCC4
InChI
InChI=1S/C21H26N2O3S/c1-22-19-11-5-3-9-17(19)21(26-16-15-23-13-7-2-8-14-23)18-10-4-6-12-20(18)27(22,24)25/h3-6,9-12,21H,2,7-8,13-16H2,1H3
InChIKey
ZNCGJRGLGWCSOK-UHFFFAOYSA-N
Compound name
6-methyl-11-(2-piperidin-1-ylethoxy)-11H-benzo[c][1,2]benzothiazepine 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1664 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.17368 192.4
[M+Na]+ 409.15562 198.1
[M-H]- 385.15912 197.9
[M+NH4]+ 404.20022 204.6
[M+K]+ 425.12956 196.4
[M+H-H2O]+ 369.16366 183.2
[M+HCOO]- 431.16460 201.3
[M+CH3COO]- 445.18025 200.1
[M+Na-2H]- 407.14107 194.4
[M]+ 386.16585 190.4
[M]- 386.16695 190.4
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.