CID 74039602

4,10-dihydroxy-2-oxo-1(5)-guaien-12,6-olide

Structural Information

Molecular Formula
C15H20O5
SMILES
CC1C2CCC(C3=C(C2OC1=O)C(CC3=O)(C)O)(C)O
InChI
InChI=1S/C15H20O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-8,12,18-19H,4-6H2,1-3H3
InChIKey
ZSOYDVICJGNUTP-UHFFFAOYSA-N
Compound name
6,9-dihydroxy-3,6,9-trimethyl-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

280.13107 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.138346 159.4
[M+Na]+ 303.120288 167.7
[M-H]- 279.123794 164.8
[M+NH4]+ 298.164893 181.5
[M+K]+ 319.094228 166.6
[M+H-H2O]+ 263.128330 157.7
[M+HCOO]- 325.129271 173.7
[M+CH3COO]- 339.144921 197.7
[M+Na-2H]- 301.105736 160.8
[M]+ 280.13052142 157.3
[M]- 280.13161858 157.3
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