PubChemLite - N-[3-[[2-[ethyl-[methyl-[2-(2-pyridyl)ethyl]carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxo-propyl]thiophene-2-carboxamide (C28H30N6O5S)

Structural Information

Molecular Formula

SMILES

CCN(C1=NC2=C(C(=C(C=C2)NC(=O)CCNC(=O)C3=CC=CS3)C)C(=O)O1)C(=O)N(C)CCC4=CC=CC=N4

InChI

InChI=1S/C28H30N6O5S/c1-4-34(28(38)33(3)16-13-19-8-5-6-14-29-19)27-32-21-11-10-20(18(2)24(21)26(37)39-27)31-23(35)12-15-30-25(36)22-9-7-17-40-22/h5-11,14,17H,4,12-13,15-16H2,1-3H3,(H,30,36)(H,31,35)

InChIKey

SHEBHTYYUFOJBW-UHFFFAOYSA-N

Compound name

N-[3-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxopropyl]thiophene-2-carboxamide

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]+	563.20708	236.2
[M+Na]+	585.18902	239.3
[M-H]-	561.19252	247.5
[M+NH4]+	580.23362	238.9
[M+K]+	601.16296	237.6
[M+H-H2O]+	545.19706	224.6
[M+HCOO]-	607.19800	253.9
[M+CH3COO]-	621.21365	264.5
[M+Na-2H]-	583.17447	236.5
[M]+	562.19925	245.3
[M]-	562.20035	245.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.20708

236.2

[M+Na]+

585.18902

239.3

[M-H]-

561.19252

247.5

[M+NH4]+

580.23362

238.9

[M+K]+

601.16296

237.6

[M+H-H2O]+

545.19706

224.6

[M+HCOO]-

607.19800

253.9

[M+CH3COO]-

621.21365

264.5

[M+Na-2H]-

583.17447

236.5

[M]+

562.19925

245.3

[M]-

562.20035

245.3

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

N-[3-[[2-[ethyl-[methyl-[2-(2-pyridyl)ethyl]carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-3-oxo-propyl]thiophene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe