CID 15126296

Coriandrone b

Structural Information

Molecular Formula

C₁₆H₂₀O₅

SMILES

C[C@H]1CC2=CC(=C3C[C@H](C(OC3=C2C(=O)O1)(C)C)O)OC

InChI

InChI=1S/C16H20O5/c1-8-5-9-6-11(19-4)10-7-12(17)16(2,3)21-14(10)13(9)15(18)20-8/h6,8,12,17H,5,7H2,1-4H3/t8-,12+/m0/s1

InChIKey

BWHXOOBBSCGLBC-QPUJVOFHSA-N

Compound name

(3R,8S)-3-hydroxy-5-methoxy-2,2,8-trimethyl-3,4,7,8-tetrahydropyrano[4,3-h]chromen-10-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2
Patents: 292.13107 Da
Monoisotopic Mass: 2.2
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]+	293.138346	164.2
[M+Na]+	315.120288	173.5
[M-H]-	291.123794	170.0
[M+NH4]+	310.164893	181.3
[M+K]+	331.094228	173.2
[M+H-H2O]+	275.128330	158.2
[M+HCOO]-	337.129271	177.8
[M+CH3COO]-	351.144921	203.7
[M+Na-2H]-	313.105736	169.7
[M]+	292.13052142	167.2
[M]-	292.13161858	167.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.