PubChemLite - Schembl6642405 (C31H34N6O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H34N6O6/c1-4-37(31(41)36(3)19-16-23-12-8-9-17-32-23)29-35-25-14-13-24(21(2)27(25)28(39)43-29)34-26(38)15-18-33-30(40)42-20-22-10-6-5-7-11-22/h5-14,17H,4,15-16,18-20H2,1-3H3,(H,33,40)(H,34,38)

InChIKey

DRHZEAAMQRUDEX-UHFFFAOYSA-N

Compound name

benzyl N-[3-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-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]+	587.26125	243.3
[M+Na]+	609.24319	243.9
[M-H]-	585.24669	253.2
[M+NH4]+	604.28779	241.9
[M+K]+	625.21713	243.7
[M+H-H2O]+	569.25123	228.6
[M+HCOO]-	631.25217	262.4
[M+CH3COO]-	645.26782	272.3
[M+Na-2H]-	607.22864	244.7
[M]+	586.25342	249.8
[M]-	586.25452	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.26125

243.3

[M+Na]+

609.24319

243.9

[M-H]-

585.24669

253.2

[M+NH4]+

604.28779

241.9

[M+K]+

625.21713

243.7

[M+H-H2O]+

569.25123

228.6

[M+HCOO]-

631.25217

262.4

[M+CH3COO]-

645.26782

272.3

[M+Na-2H]-

607.22864

244.7

[M]+

586.25342

249.8

[M]-

586.25452

249.8

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

Schembl6642405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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