PubChemLite - Schembl6634805 (C26H31N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC3(CC3)C(=O)N(C)CCC4=CC=CC=N4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C26H31N5O5/c1-16-18(29-24(34)36-25(2,3)4)9-10-19-20(16)21(32)35-23(28-19)30-26(12-13-26)22(33)31(5)15-11-17-8-6-7-14-27-17/h6-10,14H,11-13,15H2,1-5H3,(H,28,30)(H,29,34)

InChIKey

PCSARMMQJDOVPM-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-2-[[1-[methyl(2-pyridin-2-ylethyl)carbamoyl]cyclopropyl]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]+	494.23978	221.9
[M+Na]+	516.22172	228.2
[M-H]-	492.22522	231.8
[M+NH4]+	511.26632	223.0
[M+K]+	532.19566	226.2
[M+H-H2O]+	476.22976	212.2
[M+HCOO]-	538.23070	239.6
[M+CH3COO]-	552.24635	250.6
[M+Na-2H]-	514.20717	226.3
[M]+	493.23195	230.4
[M]-	493.23305	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.23978

221.9

[M+Na]+

516.22172

228.2

[M-H]-

492.22522

231.8

[M+NH4]+

511.26632

223.0

[M+K]+

532.19566

226.2

[M+H-H2O]+

476.22976

212.2

[M+HCOO]-

538.23070

239.6

[M+CH3COO]-

552.24635

250.6

[M+Na-2H]-

514.20717

226.3

[M]+

493.23195

230.4

[M]-

493.23305

230.4

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

Schembl6634805

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe