CID 11996616

3,4,9-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

Structural Information

Molecular Formula
C20H26O5
SMILES
CC(C)C1=C(C(=C2C(=C1)C3C(C4C2(CCCC4(C)C)C(=O)O3)O)O)O
InChI
InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3
InChIKey
UXVPWKDITRJELA-UHFFFAOYSA-N
Compound name
3,4,9-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

304
Patents

346.178 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.18528 181.1
[M+Na]+ 369.16722 186.7
[M-H]- 345.17072 180.0
[M+NH4]+ 364.21182 200.1
[M+K]+ 385.14116 184.1
[M+H-H2O]+ 329.17526 174.3
[M+HCOO]- 391.17620 183.0
[M+CH3COO]- 405.19185 188.7
[M+Na-2H]- 367.15267 186.0
[M]+ 346.17745 182.8
[M]- 346.17855 182.8
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