Chembl139397 (C24H30N2O4)

Structural Information

Molecular Formula

SMILES

CCNC(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCCC4)OC3=O)O

InChI

InChI=1S/C24H30N2O4/c1-2-25-24(29)26-17-9-7-8-16(14-17)20(15-12-13-15)21-22(27)18-10-5-3-4-6-11-19(18)30-23(21)28/h7-9,14-15,20,27H,2-6,10-13H2,1H3,(H2,25,26,29)

InChIKey

YWTKOYWBOSNAGR-UHFFFAOYSA-N

Compound name

1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-ethylurea

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]+	411.227826	165.1
[M+Na]+	433.209768	168.9
[M-H]-	409.213274	169.4
[M+NH4]+	428.254373	167.4
[M+K]+	449.183708	168.1
[M+H-H2O]+	393.217810	160.6
[M+HCOO]-	455.218751	172.7
[M+CH3COO]-	469.234401	242.5
[M+Na-2H]-	431.195216	164.4
[M]+	410.22000142	165.4
[M]-	410.22109858	165.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.227826

165.1

[M+Na]+

433.209768

168.9

[M-H]-

409.213274

169.4

[M+NH4]+

428.254373

167.4

[M+K]+

449.183708

168.1

[M+H-H2O]+

393.217810

160.6

[M+HCOO]-

455.218751

172.7

[M+CH3COO]-

469.234401

242.5

[M+Na-2H]-

431.195216

164.4

[M]+

410.22000142

165.4

[M]-

410.22109858

165.4

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

Chembl139397

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe