PubChemLite - Schembl6672147 (C27H27ClN2O4)

Structural Information

Molecular Formula

SMILES

C1COCCC1CC2=CC3=C4C(=C2)C(=O)C(=CN4C(=C3)CCO)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H27ClN2O4/c28-21-3-1-18(2-4-21)15-29-27(33)24-16-30-22(5-8-31)14-20-12-19(11-17-6-9-34-10-7-17)13-23(25(20)30)26(24)32/h1-4,12-14,16-17,31H,5-11,15H2,(H,29,33)

InChIKey

IOIQHCHZARPSHN-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-6-(oxan-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-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]+	479.17320	216.0
[M+Na]+	501.15514	223.0
[M-H]-	477.15864	224.5
[M+NH4]+	496.19974	224.7
[M+K]+	517.12908	216.4
[M+H-H2O]+	461.16318	206.1
[M+HCOO]-	523.16412	227.0
[M+CH3COO]-	537.17977	223.6
[M+Na-2H]-	499.14059	215.8
[M]+	478.16537	221.1
[M]-	478.16647	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.17320

216.0

[M+Na]+

501.15514

223.0

[M-H]-

477.15864

224.5

[M+NH4]+

496.19974

224.7

[M+K]+

517.12908

216.4

[M+H-H2O]+

461.16318

206.1

[M+HCOO]-

523.16412

227.0

[M+CH3COO]-

537.17977

223.6

[M+Na-2H]-

499.14059

215.8

[M]+

478.16537

221.1

[M]-

478.16647

221.1

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

Schembl6672147

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe