PubChemLite - Chembl363566 (C27H29ClN2O5S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N(C3=C2C=CC(=C3)C(=O)O)CC(=O)N4CCS(=O)(=O)CC4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H29ClN2O5S/c28-21-9-6-19(7-10-21)26-25(18-4-2-1-3-5-18)22-11-8-20(27(32)33)16-23(22)30(26)17-24(31)29-12-14-36(34,35)15-13-29/h6-11,16,18H,1-5,12-15,17H2,(H,32,33)

InChIKey

KBRMMPNHNZOTJS-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]indole-6-carboxylic 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]+	529.15584	221.6
[M+Na]+	551.13778	227.3
[M-H]-	527.14128	230.5
[M+NH4]+	546.18238	229.2
[M+K]+	567.11172	220.7
[M+H-H2O]+	511.14582	212.4
[M+HCOO]-	573.14676	223.8
[M+CH3COO]-	587.16241	227.6
[M+Na-2H]-	549.12323	216.5
[M]+	528.14801	222.5
[M]-	528.14911	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.15584

221.6

[M+Na]+

551.13778

227.3

[M-H]-

527.14128

230.5

[M+NH4]+

546.18238

229.2

[M+K]+

567.11172

220.7

[M+H-H2O]+

511.14582

212.4

[M+HCOO]-

573.14676

223.8

[M+CH3COO]-

587.16241

227.6

[M+Na-2H]-

549.12323

216.5

[M]+

528.14801

222.5

[M]-

528.14911

222.5

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

Chembl363566

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe