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

2
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

patents stripe