PubChemLite - Schembl6698523 (C27H31ClN4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H31ClN4O5/c28-20-3-1-18(2-4-20)13-30-27(35)23-17-32-16-21(14-29-5-8-33)37-24-12-19(11-22(25(24)32)26(23)34)15-31-6-9-36-10-7-31/h1-4,11-12,17,21,29,33H,5-10,13-16H2,(H,30,35)

InChIKey

OJWNAEZHOZFQOW-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-[(2-hydroxyethylamino)methyl]-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]+	527.20558	226.9
[M+Na]+	549.18752	229.9
[M-H]-	525.19102	232.8
[M+NH4]+	544.23212	228.0
[M+K]+	565.16146	225.7
[M+H-H2O]+	509.19556	214.1
[M+HCOO]-	571.19650	231.5
[M+CH3COO]-	585.21215	231.1
[M+Na-2H]-	547.17297	228.2
[M]+	526.19775	228.7
[M]-	526.19885	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.20558

226.9

[M+Na]+

549.18752

229.9

[M-H]-

525.19102

232.8

[M+NH4]+

544.23212

228.0

[M+K]+

565.16146

225.7

[M+H-H2O]+

509.19556

214.1

[M+HCOO]-

571.19650

231.5

[M+CH3COO]-

585.21215

231.1

[M+Na-2H]-

547.17297

228.2

[M]+

526.19775

228.7

[M]-

526.19885

228.7

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

Schembl6698523

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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