CID 171990324

17-bromo-4-hydroperoxyoscillatoxin b2

Structural Information

Molecular Formula
C32H45BrO11
SMILES
C[C@H]1[C@@H]2C[C@@]3(C(C[C@](/C(=C/C(=O)O[C@H](CC(=O)O2)[C@@H](C)O)/O3)(C)OO)(C)C)O[C@@H]1[C@@H](C)CC[C@@H](C4=C(C=CC(=C4)O)Br)OC
InChI
InChI=1S/C32H45BrO11/c1-17(8-11-23(39-7)21-12-20(35)9-10-22(21)33)29-18(2)25-15-32(43-29)30(4,5)16-31(6,44-38)26(42-32)14-28(37)40-24(19(3)34)13-27(36)41-25/h9-10,12,14,17-19,23-25,29,34-35,38H,8,11,13,15-16H2,1-7H3/b26-14-/t17-,18-,19+,23-,24+,25-,29+,31-,32-/m0/s1
InChIKey
IXKNJBBLNNUXPK-ODCNVHKASA-N
Compound name
(1R,3R,4S,5S,9R,12Z,14S)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-14-hydroperoxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.21454 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.221816 251.8
[M+Na]+ 707.203758 255.2
[M-H]- 683.207264 254.7
[M+NH4]+ 702.248363 253.6
[M+K]+ 723.177698 254.4
[M+H-H2O]+ 667.211800 254.5
[M+HCOO]- 729.212741 246.4
[M+CH3COO]- 743.228391 263.5
[M+Na-2H]- 705.189206 250.0
[M]+ 684.21399142 273.9
[M]- 684.21508858 273.9
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.