PubChemLite - Schembl6641516 (C32H37N5O5)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C(=O)NC2=C(C3=C(C=C2)N=C(OC3=O)NC(C)(C)C(=O)N(C)CCC4=CC=CC=N4)C

InChI

InChI=1S/C32H37N5O5/c1-6-7-20-41-24-13-11-22(12-14-24)28(38)34-25-15-16-26-27(21(25)2)29(39)42-31(35-26)36-32(3,4)30(40)37(5)19-17-23-10-8-9-18-33-23/h8-16,18H,6-7,17,19-20H2,1-5H3,(H,34,38)(H,35,36)

InChIKey

XJVDRFBRPNXMCC-UHFFFAOYSA-N

Compound name

4-butoxy-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]+	572.28678	244.4
[M+Na]+	594.26872	246.8
[M-H]-	570.27222	253.3
[M+NH4]+	589.31332	243.8
[M+K]+	610.24266	244.5
[M+H-H2O]+	554.27676	230.5
[M+HCOO]-	616.27770	260.6
[M+CH3COO]-	630.29335	268.1
[M+Na-2H]-	592.25417	246.3
[M]+	571.27895	250.8
[M]-	571.28005	250.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.28678

244.4

[M+Na]+

594.26872

246.8

[M-H]-

570.27222

253.3

[M+NH4]+

589.31332

243.8

[M+K]+

610.24266

244.5

[M+H-H2O]+

554.27676

230.5

[M+HCOO]-

616.27770

260.6

[M+CH3COO]-

630.29335

268.1

[M+Na-2H]-

592.25417

246.3

[M]+

571.27895

250.8

[M]-

571.28005

250.8

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

Schembl6641516

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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