CID 115943

D 731

Structural Information

Molecular Formula
C21H28N3O2S
SMILES
CC(C)[N+](C)(COC(=O)N1CC2=CC=CC=C2SC3=C1N=CC=C3)C(C)C
InChI
InChI=1S/C21H28N3O2S/c1-15(2)24(5,16(3)4)14-26-21(25)23-13-17-9-6-7-10-18(17)27-19-11-8-12-22-20(19)23/h6-12,15-16H,13-14H2,1-5H3/q+1
InChIKey
WXVJOAQHUIZHBK-UHFFFAOYSA-N
Compound name
methyl-di(propan-2-yl)-(6H-pyrido[3,2-b][1,4]benzothiazepine-5-carbonyloxymethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.19022 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.19750 188.9
[M+Na]+ 409.17944 192.2
[M-H]- 385.18294 193.4
[M+NH4]+ 404.22404 199.9
[M+K]+ 425.15338 188.5
[M+H-H2O]+ 369.18748 183.5
[M+HCOO]- 431.18842 198.0
[M+CH3COO]- 445.20407 218.4
[M+Na-2H]- 407.16489 193.6
[M]+ 386.18967 188.7
[M]- 386.19077 188.7
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.