PubChemLite - Schembl6638530 (C29H30ClN5O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)N(C)CCC3=CC=CC=N3)NC(=O)C4=CC=C(C=C4)CCl

InChI

InChI=1S/C29H30ClN5O4/c1-18-22(32-25(36)20-10-8-19(17-30)9-11-20)12-13-23-24(18)26(37)39-28(33-23)34-29(2,3)27(38)35(4)16-14-21-7-5-6-15-31-21/h5-13,15H,14,16-17H2,1-4H3,(H,32,36)(H,33,34)

InChIKey

SURXFCUUCZSDOL-UHFFFAOYSA-N

Compound name

4-(chloromethyl)-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]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]+	548.20588	235.8
[M+Na]+	570.18782	240.8
[M-H]-	546.19132	245.3
[M+NH4]+	565.23242	237.5
[M+K]+	586.16176	236.8
[M+H-H2O]+	530.19586	223.2
[M+HCOO]-	592.19680	248.6
[M+CH3COO]-	606.21245	260.6
[M+Na-2H]-	568.17327	238.4
[M]+	547.19805	242.8
[M]-	547.19915	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.20588

235.8

[M+Na]+

570.18782

240.8

[M-H]-

546.19132

245.3

[M+NH4]+

565.23242

237.5

[M+K]+

586.16176

236.8

[M+H-H2O]+

530.19586

223.2

[M+HCOO]-

592.19680

248.6

[M+CH3COO]-

606.21245

260.6

[M+Na-2H]-

568.17327

238.4

[M]+

547.19805

242.8

[M]-

547.19915

242.8

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

Schembl6638530

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe