CID 14707326

13-hydroxydihydromelleolide

Structural Information

Molecular Formula
C23H30O7
SMILES
CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4(C3CC(C4)(C)C)O)CO)O)C)O)O
InChI
InChI=1S/C23H30O7/c1-12-5-14(25)6-15(26)18(12)19(27)30-17-9-21(4)16-8-20(2,3)11-22(16,28)7-13(10-24)23(17,21)29/h5-7,16-17,24-26,28-29H,8-11H2,1-4H3
InChIKey
ABFOJGYAILKEJB-UHFFFAOYSA-N
Compound name
[2a,4a-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

418.19916 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.20644 204.0
[M+Na]+ 441.18838 210.6
[M-H]- 417.19188 206.4
[M+NH4]+ 436.23298 216.6
[M+K]+ 457.16232 209.1
[M+H-H2O]+ 401.19642 197.3
[M+HCOO]- 463.19736 211.4
[M+CH3COO]- 477.21301 220.5
[M+Na-2H]- 439.17383 204.0
[M]+ 418.19861 214.4
[M]- 418.19971 214.4
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.