CID 158276

Melleolide

Structural Information

Molecular Formula
C23H28O6
SMILES
CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@H]4[C@@H]3CC(C4)(C)C)C=O)O)C)O)O
InChI
InChI=1S/C23H28O6/c1-12-5-15(25)7-17(26)19(12)20(27)29-18-10-22(4)16-9-21(2,3)8-13(16)6-14(11-24)23(18,22)28/h5-7,11,13,16,18,25-26,28H,8-10H2,1-4H3/t13-,16+,18-,22-,23+/m1/s1
InChIKey
SJZRUQOYQZRISL-IDOJSZHESA-N
Compound name
[(2R,2aS,4aS,7aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

7
Patents

400.1886 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.19588 197.0
[M+Na]+ 423.17782 204.0
[M-H]- 399.18132 201.9
[M+NH4]+ 418.22242 209.8
[M+K]+ 439.15176 202.5
[M+H-H2O]+ 383.18586 189.0
[M+HCOO]- 445.18680 207.7
[M+CH3COO]- 459.20245 221.6
[M+Na-2H]- 421.16327 196.3
[M]+ 400.18805 208.0
[M]- 400.18915 208.0
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.