CID 125763

56687-60-6

Structural Information

Molecular Formula
C21H30O3
SMILES
CCCCCC1=CC(=C2C3C(CCC4(C3O4)C)C(OC2=C1)(C)C)O
InChI
InChI=1S/C21H30O3/c1-5-6-7-8-13-11-15(22)18-16(12-13)23-20(2,3)14-9-10-21(4)19(24-21)17(14)18/h11-12,14,17,19,22H,5-10H2,1-4H3
InChIKey
VSQGBNUBIDZRPJ-UHFFFAOYSA-N
Compound name
9,9,13-trimethyl-5-pentyl-8,14-dioxatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

23
Patents

330.21948 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.22676 181.2
[M+Na]+ 353.20870 190.9
[M-H]- 329.21220 187.5
[M+NH4]+ 348.25330 194.8
[M+K]+ 369.18264 189.2
[M+H-H2O]+ 313.21674 174.5
[M+HCOO]- 375.21768 191.0
[M+CH3COO]- 389.23333 191.2
[M+Na-2H]- 351.19415 186.5
[M]+ 330.21893 187.3
[M]- 330.22003 187.3
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

patents stripe