PubChemLite - Schembl6701466 (C29H32ClN3O5)

Structural Information

Molecular Formula

SMILES

C1CC2(CCC1O)CN3C=C(C(=O)C4=C3C(=CC(=C4)CN5CCOCC5)O2)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C29H32ClN3O5/c30-21-3-1-19(2-4-21)15-31-28(36)24-17-33-18-29(7-5-22(34)6-8-29)38-25-14-20(13-23(26(25)33)27(24)35)16-32-9-11-37-12-10-32/h1-4,13-14,17,22,34H,5-12,15-16,18H2,(H,31,36)

InChIKey

VALCTURRYXUFOX-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-4'-hydroxy-7-(morpholin-4-ylmethyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-3,1'-cyclohexane]-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]+	538.21034	227.8
[M+Na]+	560.19228	230.8
[M-H]-	536.19578	235.0
[M+NH4]+	555.23688	230.5
[M+K]+	576.16622	226.7
[M+H-H2O]+	520.20032	213.5
[M+HCOO]-	582.20126	227.5
[M+CH3COO]-	596.21691	231.4
[M+Na-2H]-	558.17773	227.9
[M]+	537.20251	225.0
[M]-	537.20361	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.21034

227.8

[M+Na]+

560.19228

230.8

[M-H]-

536.19578

235.0

[M+NH4]+

555.23688

230.5

[M+K]+

576.16622

226.7

[M+H-H2O]+

520.20032

213.5

[M+HCOO]-

582.20126

227.5

[M+CH3COO]-

596.21691

231.4

[M+Na-2H]-

558.17773

227.9

[M]+

537.20251

225.0

[M]-

537.20361

225.0

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

Schembl6701466

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe