CID 54691157

Chembl137841

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H31NO4/c1-2-8-21(27)26-18-10-7-9-17(15-18)22(16-13-14-16)23-24(28)19-11-5-3-4-6-12-20(19)30-25(23)29/h7,9-10,15-16,22,28H,2-6,8,11-14H2,1H3,(H,26,27)

InChIKey

HSTMXQZXKCTWOS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 3
Patents: 409.2253 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

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]+	410.23258	166.4
[M+Na]+	432.21452	170.3
[M-H]-	408.21802	170.7
[M+NH4]+	427.25912	168.9
[M+K]+	448.18846	169.5
[M+H-H2O]+	392.22256	161.9
[M+HCOO]-	454.22350	173.5
[M+CH3COO]-	468.23915	241.7
[M+Na-2H]-	430.19997	165.1
[M]+	409.22475	167.1
[M]-	409.22585	167.1

Literature stripe

Patent stripe