CID 176457317

Ermiasolide a (1)

Structural Information

Molecular Formula
C16H24O4
SMILES
C[C@H]1CCC[C@@]2([C@@]1(CC3=C(C(=O)O[C@@]3(C2)OC)C)O)C
InChI
InChI=1S/C16H24O4/c1-10-6-5-7-14(3)9-16(19-4)12(8-15(10,14)18)11(2)13(17)20-16/h10,18H,5-9H2,1-4H3/t10-,14-,15-,16+/m0/s1
InChIKey
RDOPKDOCEBSYMK-BLQKSXIESA-N
Compound name
(4aS,5S,8aS,9aR)-4a-hydroxy-9a-methoxy-3,5,8a-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.16745 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.17473 161.7
[M+Na]+ 303.15667 170.4
[M-H]- 279.16017 166.3
[M+NH4]+ 298.20127 186.0
[M+K]+ 319.13061 168.2
[M+H-H2O]+ 263.16471 158.0
[M+HCOO]- 325.16565 175.4
[M+CH3COO]- 339.18130 198.1
[M+Na-2H]- 301.14212 166.8
[M]+ 280.16690 162.0
[M]- 280.16800 162.0
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

No patent data available for this compound.