CID 168010357

Oscillatoxin d

Structural Information

Molecular Formula
C31H42O8
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)O[C@@H]4CC(=O)OC4)(C)C
InChI
InChI=1S/C31H42O8/c1-18(10-11-24(36-6)21-8-7-9-22(32)14-21)28-19(2)12-13-31(39-28)26(27(34)20(3)16-30(31,4)5)29(35)38-23-15-25(33)37-17-23/h7-9,12-14,18-20,23-24,26,28,32H,10-11,15-17H2,1-6H3/t18-,19+,20-,23-,24+,26+,28-,31+/m1/s1
InChIKey
RYBYHPJXPIRVFK-CXRUDJRQSA-N
Compound name
[(3R)-5-oxooxolan-3-yl] (2R,3S,6S,7S,9R)-2-[(2R,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

542.28796 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.29524 228.7
[M+Na]+ 565.27718 230.8
[M-H]- 541.28068 238.8
[M+NH4]+ 560.32178 235.9
[M+K]+ 581.25112 231.5
[M+H-H2O]+ 525.28522 221.8
[M+HCOO]- 587.28616 235.9
[M+CH3COO]- 601.30181 250.5
[M+Na-2H]- 563.26263 221.4
[M]+ 542.28741 230.8
[M]- 542.28851 230.8
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.