PubChemLite - N-[4-[[2-[ethyl-[methyl-[2-(2-pyridyl)ethyl]carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxo-butyl]-4-(trifluoromethyl)benzamide (C32H33F3N6O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H33F3N6O5/c1-4-41(31(45)40(3)19-16-23-8-5-6-17-36-23)30-39-25-15-14-24(20(2)27(25)29(44)46-30)38-26(42)9-7-18-37-28(43)21-10-12-22(13-11-21)32(33,34)35/h5-6,8,10-15,17H,4,7,9,16,18-19H2,1-3H3,(H,37,43)(H,38,42)

InChIKey

ZBCNSCOBGMQKBT-UHFFFAOYSA-N

Compound name

N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]-4-(trifluoromethyl)benzamide

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]+	639.25374	255.8
[M+Na]+	661.23568	257.9
[M-H]-	637.23918	262.2
[M+NH4]+	656.28028	252.7
[M+K]+	677.20962	255.9
[M+H-H2O]+	621.24372	239.4
[M+HCOO]-	683.24466	269.7
[M+CH3COO]-	697.26031	281.9
[M+Na-2H]-	659.22113	255.3
[M]+	638.24591	258.5
[M]-	638.24701	258.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.25374

255.8

[M+Na]+

661.23568

257.9

[M-H]-

637.23918

262.2

[M+NH4]+

656.28028

252.7

[M+K]+

677.20962

255.9

[M+H-H2O]+

621.24372

239.4

[M+HCOO]-

683.24466

269.7

[M+CH3COO]-

697.26031

281.9

[M+Na-2H]-

659.22113

255.3

[M]+

638.24591

258.5

[M]-

638.24701

258.5

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

N-[4-[[2-[ethyl-[methyl-[2-(2-pyridyl)ethyl]carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxo-butyl]-4-(trifluoromethyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe