CID 85116077

6'-chloro-10a-hydroxymelleolide

Structural Information

Molecular Formula
C23H27ClO7
SMILES
CC1=C(C(=CC(=C1Cl)O)O)C(=O)OC2CC3(C2(C(=CC4C3C(C(C4)(C)C)O)C=O)O)C
InChI
InChI=1S/C23H27ClO7/c1-10-16(13(26)6-14(27)18(10)24)20(29)31-15-8-22(4)17-11(7-21(2,3)19(17)28)5-12(9-25)23(15,22)30/h5-6,9,11,15,17,19,26-28,30H,7-8H2,1-4H3
InChIKey
QXPGYRDUXBYJHG-UHFFFAOYSA-N
Compound name
(3-formyl-2a,7-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl) 3-chloro-4,6-dihydroxy-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

450.14453 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.15181 199.6
[M+Na]+ 473.13375 205.0
[M+NH4]+ 468.17835 204.6
[M+K]+ 489.10769 199.1
[M-H]- 449.13725 196.7
[M+Na-2H]- 471.11920 199.9
[M]+ 450.14398 198.8
[M]- 450.14508 198.8
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

No patent data available for this compound.