PubChemLite - Schembl6636677 (C26H31N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N3CCCC[C@H]3C(=O)NCC4=CN=CC=C4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C26H31N5O5/c1-16-18(30-25(34)36-26(2,3)4)10-11-19-21(16)23(33)35-24(29-19)31-13-6-5-9-20(31)22(32)28-15-17-8-7-12-27-14-17/h7-8,10-12,14,20H,5-6,9,13,15H2,1-4H3,(H,28,32)(H,30,34)/t20-/m0/s1

InChIKey

XGKYBCXKWVSEAN-FQEVSTJZSA-N

Compound name

tert-butyl N-[5-methyl-4-oxo-2-[(2S)-2-(pyridin-3-ylmethylcarbamoyl)piperidin-1-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]+	494.23978	221.9
[M+Na]+	516.22172	225.4
[M-H]-	492.22522	228.4
[M+NH4]+	511.26632	223.1
[M+K]+	532.19566	222.4
[M+H-H2O]+	476.22976	209.2
[M+HCOO]-	538.23070	233.4
[M+CH3COO]-	552.24635	245.7
[M+Na-2H]-	514.20717	224.0
[M]+	493.23195	222.3
[M]-	493.23305	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.23978

221.9

[M+Na]+

516.22172

225.4

[M-H]-

492.22522

228.4

[M+NH4]+

511.26632

223.1

[M+K]+

532.19566

222.4

[M+H-H2O]+

476.22976

209.2

[M+HCOO]-

538.23070

233.4

[M+CH3COO]-

552.24635

245.7

[M+Na-2H]-

514.20717

224.0

[M]+

493.23195

222.3

[M]-

493.23305

222.3

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

Schembl6636677

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe