CID 494553

Nsc626675

Structural Information

Molecular Formula
C15H20O5
SMILES
CC1CCC2C(C3(C1(C(CC3=O)O)O)C)OC(=O)C2=C
InChI
InChI=1S/C15H20O5/c1-7-4-5-9-8(2)13(18)20-12(9)14(3)10(16)6-11(17)15(7,14)19/h7,9,11-12,17,19H,2,4-6H2,1,3H3
InChIKey
YAPWFHYBVVSYKK-UHFFFAOYSA-N
Compound name
6a,7-dihydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

280.13107 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13835 159.8
[M+Na]+ 303.12029 167.4
[M-H]- 279.12379 164.7
[M+NH4]+ 298.16489 181.6
[M+K]+ 319.09423 165.7
[M+H-H2O]+ 263.12833 158.2
[M+HCOO]- 325.12927 172.9
[M+CH3COO]- 339.14492 197.4
[M+Na-2H]- 301.10574 160.4
[M]+ 280.13052 155.7
[M]- 280.13162 155.7
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

patents stripe