CID 139586612

21-bromooscillatoxin a

Structural Information

Molecular Formula
C31H45BrO10
SMILES
C[C@@H]1CC([C@@]23C[C@@H]([C@@H](C(O2)[C@@H](C)CC[C@@H](C4=C(C=CC(=C4)O)Br)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)CO)(C)C
InChI
InChI=1S/C31H45BrO10/c1-17(7-10-24(38-6)22-11-20(34)8-9-23(22)32)28-19(3)25-14-31(41-28)29(4,5)13-18(2)30(37,42-31)15-27(36)39-21(16-33)12-26(35)40-25/h8-9,11,17-19,21,24-25,28,33-34,37H,7,10,12-16H2,1-6H3/t17-,18+,19-,21+,24-,25-,28?,30-,31-/m0/s1
InChIKey
YOLKNISQJFUHRH-WNMMYCDTSA-N
Compound name
(1S,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-(hydroxymethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.2196 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.22688 248.0
[M+Na]+ 679.20882 251.8
[M-H]- 655.21232 250.8
[M+NH4]+ 674.25342 251.1
[M+K]+ 695.18276 249.5
[M+H-H2O]+ 639.21686 250.7
[M+HCOO]- 701.21780 242.5
[M+CH3COO]- 715.23345 258.3
[M+Na-2H]- 677.19427 246.2
[M]+ 656.21905 267.8
[M]- 656.22015 267.8
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.