PubChemLite - Schembl6638795 (C27H34N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)N(C)CCC3=CC=CC=C3)NC(=O)OC(C)(C)C

InChI

InChI=1S/C27H34N4O5/c1-17-19(29-25(34)36-26(2,3)4)13-14-20-21(17)22(32)35-24(28-20)30-27(5,6)23(33)31(7)16-15-18-11-9-8-10-12-18/h8-14H,15-16H2,1-7H3,(H,28,30)(H,29,34)

InChIKey

PYDYJKDIICAAIP-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-2-[[2-methyl-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]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]+	495.26021	223.5
[M+Na]+	517.24215	227.0
[M-H]-	493.24565	231.3
[M+NH4]+	512.28675	228.5
[M+K]+	533.21609	226.8
[M+H-H2O]+	477.25019	213.0
[M+HCOO]-	539.25113	240.5
[M+CH3COO]-	553.26678	253.1
[M+Na-2H]-	515.22760	227.3
[M]+	494.25238	229.8
[M]-	494.25348	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.26021

223.5

[M+Na]+

517.24215

227.0

[M-H]-

493.24565

231.3

[M+NH4]+

512.28675

228.5

[M+K]+

533.21609

226.8

[M+H-H2O]+

477.25019

213.0

[M+HCOO]-

539.25113

240.5

[M+CH3COO]-

553.26678

253.1

[M+Na-2H]-

515.22760

227.3

[M]+

494.25238

229.8

[M]-

494.25348

229.8

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

Schembl6638795

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe