PubChemLite - Schembl6695924 (C27H28ClN3O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1CN2C=C(C(=O)C3=C2C(=CC(=C3)CN4CCOCC4)O1)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H28ClN3O6/c1-17(32)36-16-21-14-31-15-23(27(34)29-12-18-2-4-20(28)5-3-18)26(33)22-10-19(11-24(37-21)25(22)31)13-30-6-8-35-9-7-30/h2-5,10-11,15,21H,6-9,12-14,16H2,1H3,(H,29,34)

InChIKey

INGAQIDOCQXFBJ-UHFFFAOYSA-N

Compound name

[11-[(4-chlorophenyl)methylcarbamoyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-3-yl]methyl acetate

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]+	526.17398	225.6
[M+Na]+	548.15592	229.6
[M-H]-	524.15942	233.1
[M+NH4]+	543.20052	227.6
[M+K]+	564.12986	226.9
[M+H-H2O]+	508.16396	212.8
[M+HCOO]-	570.16490	230.0
[M+CH3COO]-	584.18055	230.8
[M+Na-2H]-	546.14137	225.6
[M]+	525.16615	229.7
[M]-	525.16725	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.17398

225.6

[M+Na]+

548.15592

229.6

[M-H]-

524.15942

233.1

[M+NH4]+

543.20052

227.6

[M+K]+

564.12986

226.9

[M+H-H2O]+

508.16396

212.8

[M+HCOO]-

570.16490

230.0

[M+CH3COO]-

584.18055

230.8

[M+Na-2H]-

546.14137

225.6

[M]+

525.16615

229.7

[M]-

525.16725

229.7

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

Schembl6695924

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe