PubChemLite - Schembl6641783 (C32H36N6O6)

Structural Information

Molecular Formula

SMILES

CCN(C1=NC2=C(C(=C(C=C2)NC(=O)CCCNC(=O)OCC3=CC=CC=C3)C)C(=O)O1)C(=O)N(C)CCC4=CC=CC=N4

InChI

InChI=1S/C32H36N6O6/c1-4-38(32(42)37(3)20-17-24-13-8-9-18-33-24)30-36-26-16-15-25(22(2)28(26)29(40)44-30)35-27(39)14-10-19-34-31(41)43-21-23-11-6-5-7-12-23/h5-9,11-13,15-16,18H,4,10,14,17,19-21H2,1-3H3,(H,34,41)(H,35,39)

InChIKey

JHHKBKXCTMLSJH-UHFFFAOYSA-N

Compound name

benzyl N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]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]+	601.27693	247.4
[M+Na]+	623.25887	247.6
[M-H]-	599.26237	257.1
[M+NH4]+	618.30347	245.4
[M+K]+	639.23281	247.2
[M+H-H2O]+	583.26691	232.6
[M+HCOO]-	645.26785	266.2
[M+CH3COO]-	659.28350	275.1
[M+Na-2H]-	621.24432	248.4
[M]+	600.26910	254.2
[M]-	600.27020	254.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.27693

247.4

[M+Na]+

623.25887

247.6

[M-H]-

599.26237

257.1

[M+NH4]+

618.30347

245.4

[M+K]+

639.23281

247.2

[M+H-H2O]+

583.26691

232.6

[M+HCOO]-

645.26785

266.2

[M+CH3COO]-

659.28350

275.1

[M+Na-2H]-

621.24432

248.4

[M]+

600.26910

254.2

[M]-

600.27020

254.2

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

Schembl6641783

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe