CID 3013442

Clausenolide-1 ethyl ether

Structural Information

Molecular Formula
C27H36O8
SMILES
CCO[C@@]1([C@]2([C@@H](CC(=O)[C@@]3([C@@H]2[C@H](C[C@@]4([C@]35[C@H](O5)C(=O)O[C@H]4C6=COC=C6)C)O)C)C(O1)(C)C)C)C
InChI
InChI=1S/C27H36O8/c1-8-32-26(7)24(5)16(22(2,3)35-26)11-17(29)25(6)18(24)15(28)12-23(4)19(14-9-10-31-13-14)33-21(30)20-27(23,25)34-20/h9-10,13,15-16,18-20,28H,8,11-12H2,1-7H3/t15-,16-,18+,19-,20+,23-,24-,25+,26-,27+/m0/s1
InChIKey
OERXTQGJPXKXCK-RKPRJSJTSA-N
Compound name
(1R,2R,4S,7S,8S,10S,11R,12R,13S,16R)-13-ethoxy-7-(furan-3-yl)-10-hydroxy-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.24103 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.24831 195.2
[M+Na]+ 511.23025 206.4
[M-H]- 487.23375 206.3
[M+NH4]+ 506.27485 210.5
[M+K]+ 527.20419 210.0
[M+H-H2O]+ 471.23829 194.1
[M+HCOO]- 533.23923 196.5
[M+CH3COO]- 547.25488 205.0
[M+Na-2H]- 509.21570 200.3
[M]+ 488.24048 207.1
[M]- 488.24158 207.1
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.