CID 315114

(-)-phytuberin

Structural Information

Molecular Formula

C₁₇H₂₆O₄

SMILES

CC(=O)OC(C)(C)C1CCC2(COC3(C2(C1)OC=C3)C)C

InChI

InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3

InChIKey

YARAJYKHRCCDLG-UHFFFAOYSA-N

Compound name

2-(3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo[2,3-i][2]benzofuran-8-yl)propan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 9
Patents: 294.1831 Da
Monoisotopic Mass: 2.3
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]+	295.190376	167.0
[M+Na]+	317.172318	173.6
[M-H]-	293.175824	173.6
[M+NH4]+	312.216923	190.8
[M+K]+	333.146258	174.1
[M+H-H2O]+	277.180360	164.7
[M+HCOO]-	339.181301	181.0
[M+CH3COO]-	353.196951	200.4
[M+Na-2H]-	315.157766	172.8
[M]+	294.18255142	169.8
[M]-	294.18364858	169.8

Literature stripe

literature stripe

Patent stripe

patents stripe