CID 362045

Demethylfruticulin a

Structural Information

Molecular Formula
C19H18O4
SMILES
CC1=CC(=CC2=C1CC=C3C(=C2)C(=O)C(=O)C(=C3O)C(C)C)O
InChI
InChI=1S/C19H18O4/c1-9(2)16-17(21)14-5-4-13-10(3)6-12(20)7-11(13)8-15(14)18(22)19(16)23/h5-9,20-21H,4H2,1-3H3
InChIKey
DCRQQKPWFBDFPA-UHFFFAOYSA-N
Compound name
7,14-dihydroxy-12-methyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(11),2,6,8,12,14-hexaene-4,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

310.1205 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12778 167.1
[M+Na]+ 333.10972 175.8
[M-H]- 309.11322 172.4
[M+NH4]+ 328.15432 182.8
[M+K]+ 349.08366 176.4
[M+H-H2O]+ 293.11776 163.3
[M+HCOO]- 355.11870 183.2
[M+CH3COO]- 369.13435 208.5
[M+Na-2H]- 331.09517 168.7
[M]+ 310.11995 166.5
[M]- 310.12105 166.5
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.