PubChemLite - Schembl6633883 (C28H36N6O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(C)CC(=O)N(C)CCC3=CC=CC=N3)NC(=O)CCNC(=O)OC(C)(C)C

InChI

InChI=1S/C28H36N6O6/c1-18-20(31-22(35)12-15-30-27(38)40-28(2,3)4)10-11-21-24(18)25(37)39-26(32-21)34(6)17-23(36)33(5)16-13-19-9-7-8-14-29-19/h7-11,14H,12-13,15-17H2,1-6H3,(H,30,38)(H,31,35)

InChIKey

VPYDLRNKHNMHMX-UHFFFAOYSA-N

Compound name

tert-butyl N-[3-[[5-methyl-2-[methyl-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]amino]-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]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]+	553.27693	237.0
[M+Na]+	575.25887	238.6
[M-H]-	551.26237	244.5
[M+NH4]+	570.30347	238.1
[M+K]+	591.23281	239.7
[M+H-H2O]+	535.26691	224.7
[M+HCOO]-	597.26785	254.7
[M+CH3COO]-	611.28350	268.2
[M+Na-2H]-	573.24432	238.7
[M]+	552.26910	245.0
[M]-	552.27020	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.27693

237.0

[M+Na]+

575.25887

238.6

[M-H]-

551.26237

244.5

[M+NH4]+

570.30347

238.1

[M+K]+

591.23281

239.7

[M+H-H2O]+

535.26691

224.7

[M+HCOO]-

597.26785

254.7

[M+CH3COO]-

611.28350

268.2

[M+Na-2H]-

573.24432

238.7

[M]+

552.26910

245.0

[M]-

552.27020

245.0

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

Schembl6633883

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe