CID 130631

Taxamairin a

Structural Information

Molecular Formula
C21H22O4
SMILES
CC(C)C1=C(C(=C2C=C3C=CC(=O)C(C3=CC(=O)C2=C1)(C)C)O)OC
InChI
InChI=1S/C21H22O4/c1-11(2)13-9-14-15(19(24)20(13)25-5)8-12-6-7-18(23)21(3,4)16(12)10-17(14)22/h6-11,24H,1-5H3
InChIKey
LKWPNJGNAHHUDE-UHFFFAOYSA-N
Compound name
15-hydroxy-14-methoxy-7,7-dimethyl-13-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),2,4,8,11,13-hexaene-6,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

360
Patents

338.1518 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15908 174.6
[M+Na]+ 361.14102 184.8
[M-H]- 337.14452 181.5
[M+NH4]+ 356.18562 191.9
[M+K]+ 377.11496 185.3
[M+H-H2O]+ 321.14906 170.3
[M+HCOO]- 383.15000 192.7
[M+CH3COO]- 397.16565 215.4
[M+Na-2H]- 359.12647 177.5
[M]+ 338.15125 177.9
[M]- 338.15235 177.9
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