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]+ 685.22182 251.8
[M+Na]+ 707.20376 255.2
[M-H]- 683.20726 254.7
[M+NH4]+ 702.24836 253.6
[M+K]+ 723.17770 254.4
[M+H-H2O]+ 667.21180 254.5
[M+HCOO]- 729.21274 246.4
[M+CH3COO]- 743.22839 263.5
[M+Na-2H]- 705.18921 250.0
[M]+ 684.21399 273.9
[M]- 684.21509 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.