CID 146684847

Oscillatoxin i

Structural Information

Molecular Formula
C32H43BrO8
SMILES
C[C@@H]1CC(C(=C(C1=O)C(=O)O[C@@H]2CC(=O)O[C@@H]2C)/C=C/[C@H](C)[C@@H]([C@@H](C)CC[C@@H](C3=C(C=CC(=C3)O)Br)OC)O)(C)C
InChI
InChI=1S/C32H43BrO8/c1-17(29(36)18(2)9-13-25(39-7)22-14-21(34)10-12-24(22)33)8-11-23-28(30(37)19(3)16-32(23,5)6)31(38)41-26-15-27(35)40-20(26)4/h8,10-12,14,17-20,25-26,29,34,36H,9,13,15-16H2,1-7H3/b11-8+/t17-,18-,19+,20+,25-,26+,29-/m0/s1
InChIKey
QKLWRXPNVSGLOD-BZILHIHASA-N
Compound name
[(2R,3R)-2-methyl-5-oxooxolan-3-yl] (5R)-2-[(E,3S,4R,5S,8S)-8-(2-bromo-5-hydroxyphenyl)-4-hydroxy-8-methoxy-3,5-dimethyloct-1-enyl]-3,3,5-trimethyl-6-oxocyclohexene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

634.2141 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.22138 242.7
[M+Na]+ 657.20332 246.2
[M-H]- 633.20682 250.9
[M+NH4]+ 652.24792 249.0
[M+K]+ 673.17726 237.7
[M+H-H2O]+ 617.21136 242.0
[M+HCOO]- 679.21230 248.3
[M+CH3COO]- 693.22795 259.8
[M+Na-2H]- 655.18877 231.3
[M]+ 634.21355 264.5
[M]- 634.21465 264.5
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.