CID 131751179

Armillaribin

Structural Information

Molecular Formula
C24H30O5
SMILES
CC1=CC(=CC(=C1C(=O)OC2CC3(C2=C(CC4C3CC(C4)(C)C)C=O)C)O)OC
InChI
InChI=1S/C24H30O5/c1-13-6-16(28-5)8-18(26)20(13)22(27)29-19-11-24(4)17-10-23(2,3)9-14(17)7-15(12-25)21(19)24/h6,8,12,14,17,19,26H,7,9-11H2,1-5H3
InChIKey
HWLRIFRIRNSGBG-UHFFFAOYSA-N
Compound name
(3-formyl-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 2-hydroxy-4-methoxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

398.20932 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21660 195.8
[M+Na]+ 421.19854 202.4
[M-H]- 397.20204 202.9
[M+NH4]+ 416.24314 208.2
[M+K]+ 437.17248 201.3
[M+H-H2O]+ 381.20658 186.2
[M+HCOO]- 443.20752 209.2
[M+CH3COO]- 457.22317 226.6
[M+Na-2H]- 419.18399 193.8
[M]+ 398.20877 208.4
[M]- 398.20987 208.4
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.