PubChemLite - Schembl6638910 (C33H38N6O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)N(C)CCC3=CC=CC=N3)NC(=O)CCCNC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C33H38N6O6/c1-22-25(36-27(40)14-10-19-35-32(43)44-21-23-11-6-5-7-12-23)15-16-26-28(22)29(41)45-31(37-26)38-33(2,3)30(42)39(4)20-17-24-13-8-9-18-34-24/h5-9,11-13,15-16,18H,10,14,17,19-21H2,1-4H3,(H,35,43)(H,36,40)(H,37,38)

InChIKey

HUPJMYKDZQXNHO-UHFFFAOYSA-N

Compound name

benzyl N-[4-[[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-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]+	615.29258	249.8
[M+Na]+	637.27452	249.6
[M-H]-	613.27802	258.3
[M+NH4]+	632.31912	246.7
[M+K]+	653.24846	248.6
[M+H-H2O]+	597.28256	235.7
[M+HCOO]-	659.28350	266.2
[M+CH3COO]-	673.29915	276.2
[M+Na-2H]-	635.25997	252.6
[M]+	614.28475	255.4
[M]-	614.28585	255.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.29258

249.8

[M+Na]+

637.27452

249.6

[M-H]-

613.27802

258.3

[M+NH4]+

632.31912

246.7

[M+K]+

653.24846

248.6

[M+H-H2O]+

597.28256

235.7

[M+HCOO]-

659.28350

266.2

[M+CH3COO]-

673.29915

276.2

[M+Na-2H]-

635.25997

252.6

[M]+

614.28475

255.4

[M]-

614.28585

255.4

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

Schembl6638910

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe