CID 105529981

K9wgd34k1a

Structural Information

Molecular Formula

C₂₁H₂₃N₃O₃S

SMILES

C1CN(CCN1CCOCC(=O)O)C2=NC3=CC=CC=C3SC4=CC=CC=C42

InChI

InChI=1S/C21H23N3O3S/c25-20(26)15-27-14-13-23-9-11-24(12-10-23)21-16-5-1-3-7-18(16)28-19-8-4-2-6-17(19)22-21/h1-8H,9-15H2,(H,25,26)

InChIKey

YTHFMKYARZJMRW-UHFFFAOYSA-N

Compound name

2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 397.14603 Da
Monoisotopic Mass: 0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	398.153306	193.0
[M+Na]+	420.135248	197.3
[M-H]-	396.138754	195.9
[M+NH4]+	415.179853	200.8
[M+K]+	436.109188	195.9
[M+H-H2O]+	380.143290	183.3
[M+HCOO]-	442.144231	199.8
[M+CH3COO]-	456.159881	199.4
[M+Na-2H]-	418.120696	194.6
[M]+	397.14548142	190.6
[M]-	397.14657858	190.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe