PubChemLite - Schembl6636735 (C29H37N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC3(CCCCC3)C(=O)N(C)CCC4=CC=NC=C4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C29H37N5O5/c1-19-21(32-27(37)39-28(2,3)4)9-10-22-23(19)24(35)38-26(31-22)33-29(14-7-6-8-15-29)25(36)34(5)18-13-20-11-16-30-17-12-20/h9-12,16-17H,6-8,13-15,18H2,1-5H3,(H,31,33)(H,32,37)

InChIKey

YWWZASOVCWDSDQ-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-2-[[1-[methyl(2-pyridin-4-ylethyl)carbamoyl]cyclohexyl]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]+	536.28678	230.4
[M+Na]+	558.26872	231.9
[M-H]-	534.27222	238.6
[M+NH4]+	553.31332	233.3
[M+K]+	574.24266	231.0
[M+H-H2O]+	518.27676	217.9
[M+HCOO]-	580.27770	243.8
[M+CH3COO]-	594.29335	258.0
[M+Na-2H]-	556.25417	233.4
[M]+	535.27895	231.9
[M]-	535.28005	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.28678

230.4

[M+Na]+

558.26872

231.9

[M-H]-

534.27222

238.6

[M+NH4]+

553.31332

233.3

[M+K]+

574.24266

231.0

[M+H-H2O]+

518.27676

217.9

[M+HCOO]-

580.27770

243.8

[M+CH3COO]-

594.29335

258.0

[M+Na-2H]-

556.25417

233.4

[M]+

535.27895

231.9

[M]-

535.28005

231.9

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

Schembl6636735

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe