PubChemLite - Schembl6637170 (C29H38N6O6)

Structural Information

Molecular Formula

SMILES

CCN(C1=NC2=C(C(=C(C=C2)NC(=O)CCCNC(=O)OC(C)(C)C)C)C(=O)O1)C(=O)N(C)CCC3=CC=CC=N3

InChI

InChI=1S/C29H38N6O6/c1-7-35(28(39)34(6)18-15-20-11-8-9-16-30-20)26-33-22-14-13-21(19(2)24(22)25(37)40-26)32-23(36)12-10-17-31-27(38)41-29(3,4)5/h8-9,11,13-14,16H,7,10,12,15,17-18H2,1-6H3,(H,31,38)(H,32,36)

InChIKey

MPRJGOKQSYUVRD-UHFFFAOYSA-N

Compound name

tert-butyl N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-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]+	567.29258	241.6
[M+Na]+	589.27452	242.8
[M-H]-	565.27802	249.0
[M+NH4]+	584.31912	242.2
[M+K]+	605.24846	243.9
[M+H-H2O]+	549.28256	229.2
[M+HCOO]-	611.28350	259.1
[M+CH3COO]-	625.29915	270.4
[M+Na-2H]-	587.25997	242.8
[M]+	566.28475	249.9
[M]-	566.28585	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.29258

241.6

[M+Na]+

589.27452

242.8

[M-H]-

565.27802

249.0

[M+NH4]+

584.31912

242.2

[M+K]+

605.24846

243.9

[M+H-H2O]+

549.28256

229.2

[M+HCOO]-

611.28350

259.1

[M+CH3COO]-

625.29915

270.4

[M+Na-2H]-

587.25997

242.8

[M]+

566.28475

249.9

[M]-

566.28585

249.9

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

Schembl6637170

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe