PubChemLite - Terutroban (C20H22ClNO4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C[C@@H](CC2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C=C1)CCC(=O)O

InChI

InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1

InChIKey

HWEOXFSBSQIWSY-MRXNPFEDSA-N

Compound name

3-[(6R)-6-[(4-chlorophenyl)sulfonylamino]-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid

Related CIDs

2D Structure

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]+	408.10308	190.8
[M+Na]+	430.08502	197.2
[M-H]-	406.08852	196.4
[M+NH4]+	425.12962	202.8
[M+K]+	446.05896	190.7
[M+H-H2O]+	390.09306	184.4
[M+HCOO]-	452.09400	198.7
[M+CH3COO]-	466.10965	220.4
[M+Na-2H]-	428.07047	192.2
[M]+	407.09525	194.2
[M]-	407.09635	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.10308

190.8

[M+Na]+

430.08502

197.2

[M-H]-

406.08852

196.4

[M+NH4]+

425.12962

202.8

[M+K]+

446.05896

190.7

[M+H-H2O]+

390.09306

184.4

[M+HCOO]-

452.09400

198.7

[M+CH3COO]-

466.10965

220.4

[M+Na-2H]-

428.07047

192.2

[M]+

407.09525

194.2

[M]-

407.09635

194.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Terutroban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe