PubChemLite - Schembl6633866 (C30H33N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(C)CC(C3=CC=CC=C3)C(=O)NCC4=CC=CC=N4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C30H33N5O5/c1-19-23(34-29(38)40-30(2,3)4)14-15-24-25(19)27(37)39-28(33-24)35(5)18-22(20-11-7-6-8-12-20)26(36)32-17-21-13-9-10-16-31-21/h6-16,22H,17-18H2,1-5H3,(H,32,36)(H,34,38)

InChIKey

AQMNWCCLHBLSEQ-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(pyridin-2-ylmethylamino)propyl]amino]-4-oxo-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]+	544.25545	234.5
[M+Na]+	566.23739	236.8
[M-H]-	542.24089	243.7
[M+NH4]+	561.28199	234.9
[M+K]+	582.21133	235.5
[M+H-H2O]+	526.24543	221.2
[M+HCOO]-	588.24637	250.6
[M+CH3COO]-	602.26202	260.9
[M+Na-2H]-	564.22284	237.2
[M]+	543.24762	239.2
[M]-	543.24872	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.25545

234.5

[M+Na]+

566.23739

236.8

[M-H]-

542.24089

243.7

[M+NH4]+

561.28199

234.9

[M+K]+

582.21133

235.5

[M+H-H2O]+

526.24543

221.2

[M+HCOO]-

588.24637

250.6

[M+CH3COO]-

602.26202

260.9

[M+Na-2H]-

564.22284

237.2

[M]+

543.24762

239.2

[M]-

543.24872

239.2

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

Schembl6633866

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe