CID 176457329

Ermiasolide b (2)

Structural Information

Molecular Formula
C15H22O4
SMILES
C[C@H]1CCC[C@@]2([C@@]1(CC3=C(C(=O)O[C@@]3(C2)O)C)O)C
InChI
InChI=1S/C15H22O4/c1-9-5-4-6-13(3)8-15(18)11(7-14(9,13)17)10(2)12(16)19-15/h9,17-18H,4-8H2,1-3H3/t9-,13-,14-,15+/m0/s1
InChIKey
AUXQRFLJWKZLJJ-WHLNNUNGSA-N
Compound name
(4aS,5S,8aS,9aR)-4a,9a-dihydroxy-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

266.1518 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15908 158.5
[M+Na]+ 289.14102 167.2
[M-H]- 265.14452 161.9
[M+NH4]+ 284.18562 182.7
[M+K]+ 305.11496 164.4
[M+H-H2O]+ 249.14906 155.3
[M+HCOO]- 311.15000 170.9
[M+CH3COO]- 325.16565 192.9
[M+Na-2H]- 287.12647 163.7
[M]+ 266.15125 156.7
[M]- 266.15235 156.7
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.