CID 85398159

Cyclocalopin c1

Structural Information

Molecular Formula

C₁₅H₂₀O₆

SMILES

CC1COC(=O)C2C1C3(C=CC(=C)C(C3O)O)C(O2)(C)O

InChI

InChI=1S/C15H20O6/c1-7-4-5-15(12(17)10(7)16)9-8(2)6-20-13(18)11(9)21-14(15,3)19/h4-5,8-12,16-17,19H,1,6H2,2-3H3

InChIKey

JCKVAXRAVFAUJA-UHFFFAOYSA-N

Compound name

2,4',5'-trihydroxy-2,4-dimethyl-6'-methylidenespiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,3'-cyclohexene]-7-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 296.12598 Da
Monoisotopic Mass: -0.1
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]+	297.133256	163.3
[M+Na]+	319.115198	171.9
[M-H]-	295.118704	167.6
[M+NH4]+	314.159803	181.8
[M+K]+	335.089138	170.2
[M+H-H2O]+	279.123240	160.4
[M+HCOO]-	341.124181	174.0
[M+CH3COO]-	355.139831	196.8
[M+Na-2H]-	317.100646	166.1
[M]+	296.12543142	161.2
[M]-	296.12652858	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.