PubChemLite - Schembl6701462 (C27H30ClN3O5S)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C4C(=C2)OC(CN4C=C(C3=O)C(=O)NCC5=CC=C(C=C5)Cl)CSCCO

InChI

InChI=1S/C27H30ClN3O5S/c28-20-3-1-18(2-4-20)13-29-27(34)23-16-31-15-21(17-37-10-7-32)36-24-12-19(11-22(25(24)31)26(23)33)14-30-5-8-35-9-6-30/h1-4,11-12,16,21,32H,5-10,13-15,17H2,(H,29,34)

InChIKey

QCNDDGRAAAFTTF-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanylmethyl)-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-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]+	544.16678	225.7
[M+Na]+	566.14872	229.5
[M-H]-	542.15222	231.6
[M+NH4]+	561.19332	227.4
[M+K]+	582.12266	225.1
[M+H-H2O]+	526.15676	214.8
[M+HCOO]-	588.15770	225.4
[M+CH3COO]-	602.17335	230.1
[M+Na-2H]-	564.13417	225.8
[M]+	543.15895	230.4
[M]-	543.16005	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.16678

225.7

[M+Na]+

566.14872

229.5

[M-H]-

542.15222

231.6

[M+NH4]+

561.19332

227.4

[M+K]+

582.12266

225.1

[M+H-H2O]+

526.15676

214.8

[M+HCOO]-

588.15770

225.4

[M+CH3COO]-

602.17335

230.1

[M+Na-2H]-

564.13417

225.8

[M]+

543.15895

230.4

[M]-

543.16005

230.4

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

Schembl6701462

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe