PubChemLite - Schembl6636983 (C25H31N5O5)

Structural Information

Molecular Formula

SMILES

CCN(C1=NC2=C(C(=C(C=C2)NC(=O)OC(C)(C)C)C)C(=O)O1)C(=O)N(C)CCC3=CN=CC=C3

InChI

InChI=1S/C25H31N5O5/c1-7-30(24(33)29(6)14-12-17-9-8-13-26-15-17)22-27-19-11-10-18(16(2)20(19)21(31)34-22)28-23(32)35-25(3,4)5/h8-11,13,15H,7,12,14H2,1-6H3,(H,28,32)

InChIKey

BRXWLBVHBRILJZ-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[ethyl-[methyl(2-pyridin-3-ylethyl)carbamoyl]amino]-5-methyl-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]+	482.23978	220.3
[M+Na]+	504.22172	224.7
[M-H]-	480.22522	228.5
[M+NH4]+	499.26632	225.1
[M+K]+	520.19566	224.9
[M+H-H2O]+	464.22976	208.7
[M+HCOO]-	526.23070	238.8
[M+CH3COO]-	540.24635	251.9
[M+Na-2H]-	502.20717	223.2
[M]+	481.23195	228.1
[M]-	481.23305	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.23978

220.3

[M+Na]+

504.22172

224.7

[M-H]-

480.22522

228.5

[M+NH4]+

499.26632

225.1

[M+K]+

520.19566

224.9

[M+H-H2O]+

464.22976

208.7

[M+HCOO]-

526.23070

238.8

[M+CH3COO]-

540.24635

251.9

[M+Na-2H]-

502.20717

223.2

[M]+

481.23195

228.1

[M]-

481.23305

228.1

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

Schembl6636983

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe