CID 156582093

Oscillatoxin e

Structural Information

Molecular Formula
C28H40O6
SMILES
C[C@@H]1CC([C@]2(C=C[C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C3=CC(=CC=C3)O)OC)C)[C@@H](C1=O)C(=O)OC)(C)C
InChI
InChI=1S/C28H40O6/c1-17(11-12-22(32-6)20-9-8-10-21(29)15-20)25-18(2)13-14-28(34-25)23(26(31)33-7)24(30)19(3)16-27(28,4)5/h8-10,13-15,17-19,22-23,25,29H,11-12,16H2,1-7H3/t17-,18-,19+,22-,23-,25+,28-/m0/s1
InChIKey
AEQCDICRJLJRFL-ODBFGXEDSA-N
Compound name
methyl (2R,3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.2825 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.28978 213.5
[M+Na]+ 495.27172 217.2
[M-H]- 471.27522 220.3
[M+NH4]+ 490.31632 223.9
[M+K]+ 511.24566 216.5
[M+H-H2O]+ 455.27976 206.0
[M+HCOO]- 517.28070 223.1
[M+CH3COO]- 531.29635 239.2
[M+Na-2H]- 493.25717 208.9
[M]+ 472.28195 216.0
[M]- 472.28305 216.0
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.