CID 435402

Melliolide

Structural Information

Molecular Formula
C23H28O6
SMILES
CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4C3CC(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
InChIKey
SJZRUQOYQZRISL-UHFFFAOYSA-N
Compound name
(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

0
References

19
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

literature stripe

Patent stripe

patents stripe