CID 171990418

17-bromo-4,26-epoxyoscillatoxin b2

Structural Information

Molecular Formula
C32H43BrO10
SMILES
C[C@H]1[C@@H]2C[C@@]3(C(C[C@@]4(CO4)/C(=C/C(=O)O[C@H](CC(=O)O2)[C@@H](C)O)/O3)(C)C)O[C@@H]1[C@@H](C)CC[C@@H](C5=C(C=CC(=C5)O)Br)OC
InChI
InChI=1S/C32H43BrO10/c1-17(7-10-23(38-6)21-11-20(35)8-9-22(21)33)29-18(2)25-14-32(43-29)30(4,5)15-31(16-39-31)26(42-32)13-28(37)40-24(19(3)34)12-27(36)41-25/h8-9,11,13,17-19,23-25,29,34-35H,7,10,12,14-16H2,1-6H3/b26-13-/t17-,18-,19+,23-,24+,25-,29+,31+,32-/m0/s1
InChIKey
RQKZPFQUSWEPOP-VOGDEYIZSA-N
Compound name
(1R,3R,4S,5S,9R,12Z,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,16,16-trimethylspiro[2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-14,2'-oxirane]-7,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.204 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.21128 240.6
[M+Na]+ 689.19322 246.1
[M-H]- 665.19672 247.7
[M+NH4]+ 684.23782 239.2
[M+K]+ 705.16716 247.6
[M+H-H2O]+ 649.20126 244.2
[M+HCOO]- 711.20220 234.8
[M+CH3COO]- 725.21785 260.8
[M+Na-2H]- 687.17867 240.2
[M]+ 666.20345 264.7
[M]- 666.20455 264.7
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.