PubChemLite - Schembl6637311 (C30H31N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N3CCC4=CC=CC=C4C3C(=O)NCC5=CC=NC=C5)NC(=O)OC(C)(C)C

InChI

InChI=1S/C30H31N5O5/c1-18-22(34-29(38)40-30(2,3)4)9-10-23-24(18)27(37)39-28(33-23)35-16-13-20-7-5-6-8-21(20)25(35)26(36)32-17-19-11-14-31-15-12-19/h5-12,14-15,25H,13,16-17H2,1-4H3,(H,32,36)(H,34,38)

InChIKey

BFNAUXFFBYZELS-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-4-oxo-2-[1-(pyridin-4-ylmethylcarbamoyl)-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]+	542.23982	234.5
[M+Na]+	564.22176	238.7
[M-H]-	540.22526	241.8
[M+NH4]+	559.26636	234.4
[M+K]+	580.19570	234.9
[M+H-H2O]+	524.22980	220.6
[M+HCOO]-	586.23074	245.1
[M+CH3COO]-	600.24639	256.1
[M+Na-2H]-	562.20721	237.8
[M]+	541.23199	236.3
[M]-	541.23309	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.23982

234.5

[M+Na]+

564.22176

238.7

[M-H]-

540.22526

241.8

[M+NH4]+

559.26636

234.4

[M+K]+

580.19570

234.9

[M+H-H2O]+

524.22980

220.6

[M+HCOO]-

586.23074

245.1

[M+CH3COO]-

600.24639

256.1

[M+Na-2H]-

562.20721

237.8

[M]+

541.23199

236.3

[M]-

541.23309

236.3

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

Schembl6637311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe