PubChemLite - Schembl6702853 (C29H33ClN4O4)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CC2CN3C=C(C(=O)C4=C3C(=CC(=C4)CN5CCOCC5)O2)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C29H33ClN4O4/c30-22-5-3-20(4-6-22)15-31-29(36)25-19-34-18-23(17-32-7-1-2-8-32)38-26-14-21(13-24(27(26)34)28(25)35)16-33-9-11-37-12-10-33/h3-6,13-14,19,23H,1-2,7-12,15-18H2,(H,31,36)

InChIKey

CCQVXEGUACFEAH-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-10-oxo-3-(pyrrolidin-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]+	537.22634	229.7
[M+Na]+	559.20828	232.2
[M-H]-	535.21178	238.1
[M+NH4]+	554.25288	231.1
[M+K]+	575.18222	227.1
[M+H-H2O]+	519.21632	216.0
[M+HCOO]-	581.21726	231.6
[M+CH3COO]-	595.23291	233.6
[M+Na-2H]-	557.19373	225.7
[M]+	536.21851	228.6
[M]-	536.21961	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.22634

229.7

[M+Na]+

559.20828

232.2

[M-H]-

535.21178

238.1

[M+NH4]+

554.25288

231.1

[M+K]+

575.18222

227.1

[M+H-H2O]+

519.21632

216.0

[M+HCOO]-

581.21726

231.6

[M+CH3COO]-

595.23291

233.6

[M+Na-2H]-

557.19373

225.7

[M]+

536.21851

228.6

[M]-

536.21961

228.6

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

Schembl6702853

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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