PubChemLite - Schembl6636631 (C32H36N6O6)

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)CCNC(=O)OCC4=CC=CC=C4

InChI

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

InChIKey

GUBAKYJNIRVJNW-UHFFFAOYSA-N

Compound name

benzyl N-[3-[[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]-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]+	601.27693	245.7
[M+Na]+	623.25887	246.0
[M-H]-	599.26237	254.4
[M+NH4]+	618.30347	243.2
[M+K]+	639.23281	245.2
[M+H-H2O]+	583.26691	231.8
[M+HCOO]-	645.26785	262.5
[M+CH3COO]-	659.28350	273.4
[M+Na-2H]-	621.24432	249.0
[M]+	600.26910	251.0
[M]-	600.27020	251.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.27693

245.7

[M+Na]+

623.25887

246.0

[M-H]-

599.26237

254.4

[M+NH4]+

618.30347

243.2

[M+K]+

639.23281

245.2

[M+H-H2O]+

583.26691

231.8

[M+HCOO]-

645.26785

262.5

[M+CH3COO]-

659.28350

273.4

[M+Na-2H]-

621.24432

249.0

[M]+

600.26910

251.0

[M]-

600.27020

251.0

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

Schembl6636631

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe