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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17513 180.8
[M+Na]+ 401.15707 186.1
[M-H]- 377.16057 183.3
[M+NH4]+ 396.20167 192.7
[M+K]+ 417.13101 187.4
[M+H-H2O]+ 361.16511 176.6
[M+HCOO]- 423.16605 191.1
[M+CH3COO]- 437.18170 213.5
[M+Na-2H]- 399.14252 182.7
[M]+ 378.16730 180.0
[M]- 378.16840 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.