CID 164279

Armillaripin

Structural Information

Molecular Formula
C24H30O6
SMILES
CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@H]2C(=C[C@]4([C@@H]3CC(C4)(C)C)O)C=O)C)O)OC
InChI
InChI=1S/C24H30O6/c1-13-6-15(29-5)7-16(26)19(13)21(27)30-17-9-23(4)18-10-22(2,3)12-24(18,28)8-14(11-25)20(17)23/h6-8,11,17-18,20,26,28H,9-10,12H2,1-5H3/t17-,18-,20-,23-,24+/m1/s1
InChIKey
BGKXQRPQNIXIMH-MEVKZITKSA-N
Compound name
[(2R,2aR,4aR,7aR,7bS)-3-formyl-4a-hydroxy-6,6,7b-trimethyl-1,2,2a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1
Patents

414.20422 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.211496 199.5
[M+Na]+ 437.193438 206.5
[M-H]- 413.196944 205.5
[M+NH4]+ 432.238043 212.4
[M+K]+ 453.167378 205.4
[M+H-H2O]+ 397.201480 191.0
[M+HCOO]- 459.202421 211.4
[M+CH3COO]- 473.218071 226.4
[M+Na-2H]- 435.178886 198.8
[M]+ 414.20367142 212.4
[M]- 414.20476858 212.4
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.