PubChemLite - Chembl139519 (C29H31NO4)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NC(=O)CC5=CC=CC=C5)O

InChI

InChI=1S/C29H31NO4/c31-25(17-19-9-4-3-5-10-19)30-22-12-8-11-21(18-22)26(20-15-16-20)27-28(32)23-13-6-1-2-7-14-24(23)34-29(27)33/h3-5,8-12,18,20,26,32H,1-2,6-7,13-17H2,(H,30,31)

InChIKey

INPIRATUHYARAF-UHFFFAOYSA-N

Compound name

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

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]+	458.23258	169.7
[M+Na]+	480.21452	173.1
[M-H]-	456.21802	174.9
[M+NH4]+	475.25912	170.9
[M+K]+	496.18846	172.2
[M+H-H2O]+	440.22256	164.6
[M+HCOO]-	502.22350	176.7
[M+CH3COO]-	516.23915	172.6
[M+Na-2H]-	478.19997	168.5
[M]+	457.22475	169.6
[M]-	457.22585	169.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.23258

169.7

[M+Na]+

480.21452

173.1

[M-H]-

456.21802

174.9

[M+NH4]+

475.25912

170.9

[M+K]+

496.18846

172.2

[M+H-H2O]+

440.22256

164.6

[M+HCOO]-

502.22350

176.7

[M+CH3COO]-

516.23915

172.6

[M+Na-2H]-

478.19997

168.5

[M]+

457.22475

169.6

[M]-

457.22585

169.6

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

Chembl139519

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe