PubChemLite - 1234703-40-2 (C28H37N3O3S3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@@H]2C[C@@]2(C3=CC=C(C=C3)S(=O)(=O)C4CC4)C(=O)NC5=NC=C(S5)SCCN6CCCC6

InChI

InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/t24-,28-/m0/s1

InChIKey

QIIVJLHCZUTGSD-CUBQBAPOSA-N

Compound name

(1R,2S)-2-cyclohexyl-1-(4-cyclopropylsulfonylphenyl)-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

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]+	560.20698	193.9
[M+Na]+	582.18892	203.4
[M+NH4]+	577.23352	202.0
[M+K]+	598.16286	198.1
[M-H]-	558.19242	210.7
[M+Na-2H]-	580.17437	205.9
[M]+	559.19915	202.9
[M]-	559.20025	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.20698

193.9

[M+Na]+

582.18892

203.4

[M+NH4]+

577.23352

202.0

[M+K]+

598.16286

198.1

[M-H]-

558.19242

210.7

[M+Na-2H]-

580.17437

205.9

[M]+

559.19915

202.9

[M]-

559.20025

202.9

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

1234703-40-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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