CID 474858

Chembl325464

Structural Information

Molecular Formula

C₁₈H₁₇NO₂S

SMILES

C1CC2C(SC3=CC=CC=C3C(=O)N2C1)(C4=CC=CC=C4)O

InChI

InChI=1S/C18H17NO2S/c20-17-14-9-4-5-10-15(14)22-18(21,13-7-2-1-3-8-13)16-11-6-12-19(16)17/h1-5,7-10,16,21H,6,11-12H2

InChIKey

NOBKWXHTKUURTH-UHFFFAOYSA-N

Compound name

6-hydroxy-6-phenyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzothiazepin-11-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 311.098 Da
Monoisotopic Mass: 3.0
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]+	312.105276	174.7
[M+Na]+	334.087218	181.7
[M-H]-	310.090724	181.5
[M+NH4]+	329.131823	192.5
[M+K]+	350.061158	179.0
[M+H-H2O]+	294.095260	168.8
[M+HCOO]-	356.096201	186.5
[M+CH3COO]-	370.111851	184.6
[M+Na-2H]-	332.072666	176.3
[M]+	311.09745142	171.1
[M]-	311.09854858	171.1

Literature stripe

literature stripe

Patent stripe

patents stripe