PubChemLite - Schembl6701472 (C28H31ClN4O4)

Structural Information

Molecular Formula

SMILES

C1CNCCC12CN3C=C(C(=O)C4=C3C(=CC(=C4)CN5CCOCC5)O2)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C28H31ClN4O4/c29-21-3-1-19(2-4-21)15-31-27(35)23-17-33-18-28(5-7-30-8-6-28)37-24-14-20(13-22(25(24)33)26(23)34)16-32-9-11-36-12-10-32/h1-4,13-14,17,30H,5-12,15-16,18H2,(H,31,35)

InChIKey

NDSCHTIFKVPDJX-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)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]+	523.21065	224.0
[M+Na]+	545.19259	226.8
[M-H]-	521.19609	229.6
[M+NH4]+	540.23719	225.7
[M+K]+	561.16653	221.5
[M+H-H2O]+	505.20063	208.7
[M+HCOO]-	567.20157	222.5
[M+CH3COO]-	581.21722	227.1
[M+Na-2H]-	543.17804	224.8
[M]+	522.20282	219.4
[M]-	522.20392	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.21065

224.0

[M+Na]+

545.19259

226.8

[M-H]-

521.19609

229.6

[M+NH4]+

540.23719

225.7

[M+K]+

561.16653

221.5

[M+H-H2O]+

505.20063

208.7

[M+HCOO]-

567.20157

222.5

[M+CH3COO]-

581.21722

227.1

[M+Na-2H]-

543.17804

224.8

[M]+

522.20282

219.4

[M]-

522.20392

219.4

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

Schembl6701472

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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