PubChemLite - Schembl6640860 (C27H33N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N3CCC[C@H]3C(=O)N(C)CCC4=CN=CC=C4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C27H33N5O5/c1-17-19(30-26(35)37-27(2,3)4)10-11-20-22(17)24(34)36-25(29-20)32-14-7-9-21(32)23(33)31(5)15-12-18-8-6-13-28-16-18/h6,8,10-11,13,16,21H,7,9,12,14-15H2,1-5H3,(H,30,35)/t21-/m0/s1

InChIKey

HGDBNNIILFAGSE-NRFANRHFSA-N

Compound name

tert-butyl N-[5-methyl-2-[(2S)-2-[methyl(2-pyridin-3-ylethyl)carbamoyl]pyrrolidin-1-yl]-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]+	508.25545	224.8
[M+Na]+	530.23739	228.6
[M-H]-	506.24089	233.4
[M+NH4]+	525.28199	228.1
[M+K]+	546.21133	226.8
[M+H-H2O]+	490.24543	213.3
[M+HCOO]-	552.24637	238.8
[M+CH3COO]-	566.26202	250.5
[M+Na-2H]-	528.22284	224.1
[M]+	507.24762	229.1
[M]-	507.24872	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.25545

224.8

[M+Na]+

530.23739

228.6

[M-H]-

506.24089

233.4

[M+NH4]+

525.28199

228.1

[M+K]+

546.21133

226.8

[M+H-H2O]+

490.24543

213.3

[M+HCOO]-

552.24637

238.8

[M+CH3COO]-

566.26202

250.5

[M+Na-2H]-

528.22284

224.1

[M]+

507.24762

229.1

[M]-

507.24872

229.1

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

Schembl6640860

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe