CID 10086729

2,3-dehydrosalvipisone

Structural Information

Molecular Formula

C₂₀H₂₂O₃

SMILES

CC1=C(C2=C(C=C1)C(=C(C(=O)C2=O)C(C)C)O)C/C=C/C(=C)C

InChI

InChI=1S/C20H22O3/c1-11(2)7-6-8-14-13(5)9-10-15-17(14)20(23)19(22)16(12(3)4)18(15)21/h6-7,9-10,12,21H,1,8H2,2-5H3/b7-6+

InChIKey

XYPOKRCZIGDVSJ-VOTSOKGWSA-N

Compound name

4-hydroxy-7-methyl-8-[(2E)-4-methylpenta-2,4-dienyl]-3-propan-2-ylnaphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 310.1569 Da
Monoisotopic Mass: 4.7
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]+	311.164176	170.8
[M+Na]+	333.146118	179.4
[M-H]-	309.149624	174.3
[M+NH4]+	328.190723	187.0
[M+K]+	349.120058	174.2
[M+H-H2O]+	293.154160	165.1
[M+HCOO]-	355.155101	187.9
[M+CH3COO]-	369.170751	211.1
[M+Na-2H]-	331.131566	168.8
[M]+	310.15635142	172.7
[M]-	310.15744858	172.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe