PubChemLite - 8fn7zsa8mc (C26H26ClN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H26ClN3O4/c27-20-3-1-17(2-4-20)14-28-26(33)23-16-30-21(5-8-31)13-19-11-18(12-22(24(19)30)25(23)32)15-29-6-9-34-10-7-29/h1-4,11-13,16,31H,5-10,14-15H2,(H,28,33)

InChIKey

IURWLZDQYCTDEM-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-(2-hydroxyethyl)-6-(morpholin-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]+	480.16848	215.2
[M+Na]+	502.15042	222.5
[M-H]-	478.15392	222.5
[M+NH4]+	497.19502	222.4
[M+K]+	518.12436	216.0
[M+H-H2O]+	462.15846	204.5
[M+HCOO]-	524.15940	225.1
[M+CH3COO]-	538.17505	222.5
[M+Na-2H]-	500.13587	215.5
[M]+	479.16065	220.4
[M]-	479.16175	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.16848

215.2

[M+Na]+

502.15042

222.5

[M-H]-

478.15392

222.5

[M+NH4]+

497.19502

222.4

[M+K]+

518.12436

216.0

[M+H-H2O]+

462.15846

204.5

[M+HCOO]-

524.15940

225.1

[M+CH3COO]-

538.17505

222.5

[M+Na-2H]-

500.13587

215.5

[M]+

479.16065

220.4

[M]-

479.16175

220.4

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

8fn7zsa8mc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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