PubChemLite - Schembl6699684 (C29H33ClN4O4)

Structural Information

Molecular Formula

SMILES

CN1CCC2(CC1)CN3C=C(C(=O)C4=C3C(=CC(=C4)CN5CCOCC5)O2)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C29H33ClN4O4/c1-32-8-6-29(7-9-32)19-34-18-24(28(36)31-16-20-2-4-22(30)5-3-20)27(35)23-14-21(15-25(38-29)26(23)34)17-33-10-12-37-13-11-33/h2-5,14-15,18H,6-13,16-17,19H2,1H3,(H,31,36)

InChIKey

LJQWMWWPZVIRCQ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-1'-methyl-7-(morpholin-4-ylmethyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-3,4'-piperidine]-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]+	537.22634	230.8
[M+Na]+	559.20828	234.3
[M-H]-	535.21178	237.7
[M+NH4]+	554.25288	232.7
[M+K]+	575.18222	229.6
[M+H-H2O]+	519.21632	214.9
[M+HCOO]-	581.21726	230.2
[M+CH3COO]-	595.23291	234.2
[M+Na-2H]-	557.19373	230.4
[M]+	536.21851	228.3
[M]-	536.21961	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.22634

230.8

[M+Na]+

559.20828

234.3

[M-H]-

535.21178

237.7

[M+NH4]+

554.25288

232.7

[M+K]+

575.18222

229.6

[M+H-H2O]+

519.21632

214.9

[M+HCOO]-

581.21726

230.2

[M+CH3COO]-

595.23291

234.2

[M+Na-2H]-

557.19373

230.4

[M]+

536.21851

228.3

[M]-

536.21961

228.3

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

Schembl6699684

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe