PubChemLite - Schembl6700840 (C33H34ClN3O6)

Structural Information

Molecular Formula

SMILES

COCOCC1=CC=C(C=C1)C2CN3C=C(C(=O)C4=C3C(=CC(=C4)CN5CCOCC5)O2)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C33H34ClN3O6/c1-40-21-42-20-23-2-6-25(7-3-23)30-19-37-18-28(33(39)35-16-22-4-8-26(34)9-5-22)32(38)27-14-24(15-29(43-30)31(27)37)17-36-10-12-41-13-11-36/h2-9,14-15,18,30H,10-13,16-17,19-21H2,1H3,(H,35,39)

InChIKey

HUBOAEAXKGTEJH-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-[4-(methoxymethoxymethyl)phenyl]-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]+	604.22088	246.9
[M+Na]+	626.20282	249.8
[M-H]-	602.20632	256.6
[M+NH4]+	621.24742	245.0
[M+K]+	642.17676	246.4
[M+H-H2O]+	586.21086	231.2
[M+HCOO]-	648.21180	250.7
[M+CH3COO]-	662.22745	250.2
[M+Na-2H]-	624.18827	245.9
[M]+	603.21305	251.3
[M]-	603.21415	251.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.22088

246.9

[M+Na]+

626.20282

249.8

[M-H]-

602.20632

256.6

[M+NH4]+

621.24742

245.0

[M+K]+

642.17676

246.4

[M+H-H2O]+

586.21086

231.2

[M+HCOO]-

648.21180

250.7

[M+CH3COO]-

662.22745

250.2

[M+Na-2H]-

624.18827

245.9

[M]+

603.21305

251.3

[M]-

603.21415

251.3

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

Schembl6700840

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe