PubChemLite - Schembl6700196 (C30H35ClN4O4)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CC2CN3C=C(C(=O)C4=C3C(=CC(=C4)CN5CCOCC5)O2)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C30H35ClN4O4/c31-23-6-4-21(5-7-23)16-32-30(37)26-20-35-19-24(18-33-8-2-1-3-9-33)39-27-15-22(14-25(28(27)35)29(26)36)17-34-10-12-38-13-11-34/h4-7,14-15,20,24H,1-3,8-13,16-19H2,(H,32,37)

InChIKey

XLFKSOCVPIEYDI-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-10-oxo-3-(piperidin-1-ylmethyl)-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]+	551.24198	234.5
[M+Na]+	573.22392	235.7
[M-H]-	549.22742	241.6
[M+NH4]+	568.26852	233.1
[M+K]+	589.19786	230.6
[M+H-H2O]+	533.23196	218.6
[M+HCOO]-	595.23290	233.6
[M+CH3COO]-	609.24855	236.8
[M+Na-2H]-	571.20937	232.2
[M]+	550.23415	231.2
[M]-	550.23525	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.24198

234.5

[M+Na]+

573.22392

235.7

[M-H]-

549.22742

241.6

[M+NH4]+

568.26852

233.1

[M+K]+

589.19786

230.6

[M+H-H2O]+

533.23196

218.6

[M+HCOO]-

595.23290

233.6

[M+CH3COO]-

609.24855

236.8

[M+Na-2H]-

571.20937

232.2

[M]+

550.23415

231.2

[M]-

550.23525

231.2

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

Schembl6700196

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe