PubChemLite - 4-butyl-n-[3-[[2-[ethyl-[methyl-[2-(2-pyridyl)ethyl]carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxo-propyl]benzamide (C34H40N6O5)

Structural Information

Molecular Formula

SMILES

CCCCC1=CC=C(C=C1)C(=O)NCCC(=O)NC2=C(C3=C(C=C2)N=C(OC3=O)N(CC)C(=O)N(C)CCC4=CC=CC=N4)C

InChI

InChI=1S/C34H40N6O5/c1-5-7-10-24-12-14-25(15-13-24)31(42)36-21-18-29(41)37-27-16-17-28-30(23(27)3)32(43)45-33(38-28)40(6-2)34(44)39(4)22-19-26-11-8-9-20-35-26/h8-9,11-17,20H,5-7,10,18-19,21-22H2,1-4H3,(H,36,42)(H,37,41)

InChIKey

QXELSKFFFKYECG-UHFFFAOYSA-N

Compound name

4-butyl-N-[3-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]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]+	613.31328	255.6
[M+Na]+	635.29522	256.0
[M-H]-	611.29872	265.2
[M+NH4]+	630.33982	253.4
[M+K]+	651.26916	254.4
[M+H-H2O]+	595.30326	240.7
[M+HCOO]-	657.30420	273.4
[M+CH3COO]-	671.31985	280.4
[M+Na-2H]-	633.28067	254.4
[M]+	612.30545	262.2
[M]-	612.30655	262.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.31328

255.6

[M+Na]+

635.29522

256.0

[M-H]-

611.29872

265.2

[M+NH4]+

630.33982

253.4

[M+K]+

651.26916

254.4

[M+H-H2O]+

595.30326

240.7

[M+HCOO]-

657.30420

273.4

[M+CH3COO]-

671.31985

280.4

[M+Na-2H]-

633.28067

254.4

[M]+

612.30545

262.2

[M]-

612.30655

262.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe