CID 5319978

Mfcd00210533

Structural Information

Molecular Formula
C21H26O5
SMILES
COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)O
InChI
InChI=1S/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3
InChIKey
SBGBAZQAEOWGFT-UHFFFAOYSA-N
Compound name
16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,15-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

358.178 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18528 184.6
[M+Na]+ 381.16722 190.9
[M-H]- 357.17072 181.7
[M+NH4]+ 376.21182 196.3
[M+K]+ 397.14116 187.6
[M+H-H2O]+ 341.17526 181.9
[M+HCOO]- 403.17620 195.5
[M+CH3COO]- 417.19185 207.1
[M+Na-2H]- 379.15267 186.7
[M]+ 358.17745 182.9
[M]- 358.17855 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.