PubChemLite - Schembl6638443 (C32H37N5O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N(CCCC3=CC=CC=C3)C(=O)N(C)CCC4=CN=CC=C4)NC(=O)OC(C)(C)C

InChI

InChI=1S/C32H37N5O5/c1-22-25(35-30(39)42-32(2,3)4)15-16-26-27(22)28(38)41-29(34-26)37(19-10-14-23-11-7-6-8-12-23)31(40)36(5)20-17-24-13-9-18-33-21-24/h6-9,11-13,15-16,18,21H,10,14,17,19-20H2,1-5H3,(H,35,39)

InChIKey

RAQOJMXTIUBTIY-UHFFFAOYSA-N

Compound name

tert-butyl N-[5-methyl-2-[[methyl(2-pyridin-3-ylethyl)carbamoyl]-(3-phenylpropyl)amino]-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]+	572.28678	244.1
[M+Na]+	594.26872	246.0
[M-H]-	570.27222	254.2
[M+NH4]+	589.31332	244.1
[M+K]+	610.24266	244.9
[M+H-H2O]+	554.27676	230.1
[M+HCOO]-	616.27770	260.9
[M+CH3COO]-	630.29335	267.7
[M+Na-2H]-	592.25417	246.1
[M]+	571.27895	251.0
[M]-	571.28005	251.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.28678

244.1

[M+Na]+

594.26872

246.0

[M-H]-

570.27222

254.2

[M+NH4]+

589.31332

244.1

[M+K]+

610.24266

244.9

[M+H-H2O]+

554.27676

230.1

[M+HCOO]-

616.27770

260.9

[M+CH3COO]-

630.29335

267.7

[M+Na-2H]-

592.25417

246.1

[M]+

571.27895

251.0

[M]-

571.28005

251.0

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

Schembl6638443

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe