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]+ 667.211276 240.6
[M+Na]+ 689.193218 246.1
[M-H]- 665.196724 247.7
[M+NH4]+ 684.237823 239.2
[M+K]+ 705.167158 247.6
[M+H-H2O]+ 649.201260 244.2
[M+HCOO]- 711.202201 234.8
[M+CH3COO]- 725.217851 260.8
[M+Na-2H]- 687.178666 240.2
[M]+ 666.20345142 264.7
[M]- 666.20454858 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

literature stripe

Patent stripe

No patent data available for this compound.