CID 45359845

Tn12012

Structural Information

Molecular Formula
C15H20O4
SMILES
CC1=COC2=C1C(=O)C3C(CCC(C3(C2)C)O)(C)O
InChI
InChI=1S/C15H20O4/c1-8-7-19-9-6-14(2)10(16)4-5-15(3,18)13(14)12(17)11(8)9/h7,10,13,16,18H,4-6H2,1-3H3
InChIKey
QXEXMTIZXNCRJO-UHFFFAOYSA-N
Compound name
5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

7
Patents

264.13617 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.143446 157.5
[M+Na]+ 287.125388 167.0
[M-H]- 263.128894 161.4
[M+NH4]+ 282.169993 180.2
[M+K]+ 303.099328 164.0
[M+H-H2O]+ 247.133430 154.1
[M+HCOO]- 309.134371 171.5
[M+CH3COO]- 323.150021 193.8
[M+Na-2H]- 285.110836 161.8
[M]+ 264.13562142 157.1
[M]- 264.13671858 157.1
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