PubChemLite - Schembl6640437 (C30H33N5O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC(CC3=CC=C(C=C3)OC)C(=O)NCC4=CC=CC=N4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C30H33N5O6/c1-18-22(35-29(38)41-30(2,3)4)13-14-23-25(18)27(37)40-28(33-23)34-24(16-19-9-11-21(39-5)12-10-19)26(36)32-17-20-8-6-7-15-31-20/h6-15,24H,16-17H2,1-5H3,(H,32,36)(H,33,34)(H,35,38)

InChIKey

YLIOLLOTDGYKQB-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-[[3-(4-methoxyphenyl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]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]+	560.25038	237.8
[M+Na]+	582.23232	240.5
[M-H]-	558.23582	246.0
[M+NH4]+	577.27692	237.2
[M+K]+	598.20626	238.9
[M+H-H2O]+	542.24036	224.6
[M+HCOO]-	604.24130	253.5
[M+CH3COO]-	618.25695	261.7
[M+Na-2H]-	580.21777	240.7
[M]+	559.24255	243.1
[M]-	559.24365	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.25038

237.8

[M+Na]+

582.23232

240.5

[M-H]-

558.23582

246.0

[M+NH4]+

577.27692

237.2

[M+K]+

598.20626

238.9

[M+H-H2O]+

542.24036

224.6

[M+HCOO]-

604.24130

253.5

[M+CH3COO]-

618.25695

261.7

[M+Na-2H]-

580.21777

240.7

[M]+

559.24255

243.1

[M]-

559.24365

243.1

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

Schembl6640437

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe