CID 85094081

Chebi:143054

Structural Information

Molecular Formula
C17H26O5
SMILES
CC1C(CCC2C1(C(C3=C(C(=O)OC3(C2)OC)C)OC)C)O
InChI
InChI=1S/C17H26O5/c1-9-13-14(20-4)16(3)10(2)12(18)7-6-11(16)8-17(13,21-5)22-15(9)19/h10-12,14,18H,6-8H2,1-5H3
InChIKey
JCGMJARSAZGXHM-UHFFFAOYSA-N
Compound name
6-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

310.178 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.18528 168.7
[M+Na]+ 333.16722 177.3
[M-H]- 309.17072 173.3
[M+NH4]+ 328.21182 190.2
[M+K]+ 349.14116 175.7
[M+H-H2O]+ 293.17526 165.0
[M+HCOO]- 355.17620 182.1
[M+CH3COO]- 369.19185 206.1
[M+Na-2H]- 331.15267 171.3
[M]+ 310.17745 171.1
[M]- 310.17855 171.1
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