CID 23247200

Oscillatoxin a

Structural Information

Molecular Formula
C31H46O10
SMILES
C[C@@H]1CC([C@@]23C[C@@H]([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=CC(=CC=C4)O)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)CO)(C)C
InChI
InChI=1S/C31H46O10/c1-18(10-11-24(37-6)21-8-7-9-22(33)12-21)28-20(3)25-15-31(40-28)29(4,5)14-19(2)30(36,41-31)16-27(35)38-23(17-32)13-26(34)39-25/h7-9,12,18-20,23-25,28,32-33,36H,10-11,13-17H2,1-6H3/t18-,19+,20-,23+,24-,25-,28+,30-,31-/m0/s1
InChIKey
GKTXURNRIDXUNG-QLZZVTGESA-N
Compound name
(1S,3R,4S,5S,9R,13S,14R)-13-hydroxy-9-(hydroxymethyl)-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

578.3091 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.31638 239.9
[M+Na]+ 601.29832 241.9
[M-H]- 577.30182 240.6
[M+NH4]+ 596.34292 241.9
[M+K]+ 617.27226 246.5
[M+H-H2O]+ 561.30636 236.7
[M+HCOO]- 623.30730 235.8
[M+CH3COO]- 637.32295 252.2
[M+Na-2H]- 599.28377 238.2
[M]+ 578.30855 241.7
[M]- 578.30965 241.7
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

patents stripe