PubChemLite - Schembl6637385 (C31H33N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N3CCC4=CC=CC=C4C3C(=O)NCCC5=CC=CC=N5)NC(=O)OC(C)(C)C

InChI

InChI=1S/C31H33N5O5/c1-19-23(35-30(39)41-31(2,3)4)12-13-24-25(19)28(38)40-29(34-24)36-18-15-20-9-5-6-11-22(20)26(36)27(37)33-17-14-21-10-7-8-16-32-21/h5-13,16,26H,14-15,17-18H2,1-4H3,(H,33,37)(H,35,39)

InChIKey

AHWKFJMOUORWEQ-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-4-oxo-2-[1-(2-pyridin-2-ylethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,1-benzoxazin-6-yl]carbamate

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]+	556.25545	238.7
[M+Na]+	578.23739	242.4
[M-H]-	554.24089	245.7
[M+NH4]+	573.28199	238.0
[M+K]+	594.21133	238.4
[M+H-H2O]+	538.24543	224.6
[M+HCOO]-	600.24637	248.9
[M+CH3COO]-	614.26202	258.8
[M+Na-2H]-	576.22284	241.4
[M]+	555.24762	240.7
[M]-	555.24872	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.25545

238.7

[M+Na]+

578.23739

242.4

[M-H]-

554.24089

245.7

[M+NH4]+

573.28199

238.0

[M+K]+

594.21133

238.4

[M+H-H2O]+

538.24543

224.6

[M+HCOO]-

600.24637

248.9

[M+CH3COO]-

614.26202

258.8

[M+Na-2H]-

576.22284

241.4

[M]+

555.24762

240.7

[M]-

555.24872

240.7

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

Schembl6637385

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe