CID 168010381

Nostovalerolactone

Structural Information

Molecular Formula

C₂₀H₂₆O₇

SMILES

CCCC/C=C/C=C/CC1C(CC(=O)C2=C(C(=C)OC(=O)C2(O1)O)O)(C)O

InChI

InChI=1S/C20H26O7/c1-4-5-6-7-8-9-10-11-15-19(3,24)12-14(21)16-17(22)13(2)26-18(23)20(16,25)27-15/h7-10,15,22,24-25H,2,4-6,11-12H2,1,3H3/b8-7+,10-9+

InChIKey

QXPZEZOOTRAIDT-XBLVEGMJSA-N

Compound name

3,6,9a-trihydroxy-3-methyl-7-methylidene-2-[(2E,4E)-nona-2,4-dienyl]-2,4-dihydropyrano[3,4-b]oxepine-5,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 378.16785 Da
Monoisotopic Mass: 2.5
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]+	379.175126	180.8
[M+Na]+	401.157068	186.1
[M-H]-	377.160574	183.3
[M+NH4]+	396.201673	192.7
[M+K]+	417.131008	187.4
[M+H-H2O]+	361.165110	176.6
[M+HCOO]-	423.166051	191.1
[M+CH3COO]-	437.181701	213.5
[M+Na-2H]-	399.142516	182.7
[M]+	378.16730142	180.0
[M]-	378.16839858	180.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.