PubChemLite - Schembl6699135 (C27H31ClN4O4)

Structural Information

Molecular Formula

SMILES

CN(C)CC1CN2C=C(C(=O)C3=C2C(=CC(=C3)CN4CCOCC4)O1)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H31ClN4O4/c1-30(2)15-21-16-32-17-23(27(34)29-13-18-3-5-20(28)6-4-18)26(33)22-11-19(12-24(36-21)25(22)32)14-31-7-9-35-10-8-31/h3-6,11-12,17,21H,7-10,13-16H2,1-2H3,(H,29,34)

InChIKey

WZVJWMVRIPMFEB-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-[(dimethylamino)methyl]-7-(morpholin-4-ylmethyl)-10-oxo-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]+	511.21065	226.9
[M+Na]+	533.19259	230.7
[M-H]-	509.19609	235.4
[M+NH4]+	528.23719	230.0
[M+K]+	549.16653	227.5
[M+H-H2O]+	493.20063	213.6
[M+HCOO]-	555.20157	233.2
[M+CH3COO]-	569.21722	232.2
[M+Na-2H]-	531.17804	227.2
[M]+	510.20282	230.0
[M]-	510.20392	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.21065

226.9

[M+Na]+

533.19259

230.7

[M-H]-

509.19609

235.4

[M+NH4]+

528.23719

230.0

[M+K]+

549.16653

227.5

[M+H-H2O]+

493.20063

213.6

[M+HCOO]-

555.20157

233.2

[M+CH3COO]-

569.21722

232.2

[M+Na-2H]-

531.17804

227.2

[M]+

510.20282

230.0

[M]-

510.20392

230.0

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

Schembl6699135

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe