CID 171120618

Mycalin b

Structural Information

Molecular Formula
C15H19Br3O3
SMILES
CC[C@@H]1[C@H](C[C@H]([C@@H](O1)[C@H]([C@@H]2[C@H]3C[C@@H](O2)[C@@H](O3)C#C)Br)Br)Br
InChI
InChI=1S/C15H19Br3O3/c1-3-9-7(16)5-8(17)14(20-9)13(18)15-12-6-11(21-15)10(4-2)19-12/h2,7-15H,3,5-6H2,1H3/t7-,8+,9+,10-,11+,12+,13+,14+,15-/m0/s1
InChIKey
OJPOYDBSPUFWBS-ACZVHZMKSA-N
Compound name
(1R,3S,4R,6S)-3-[(S)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-6-ethynyl-2,5-dioxabicyclo[2.2.1]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.88843 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.89571 159.9
[M+Na]+ 506.87765 168.6
[M-H]- 482.88115 163.2
[M+NH4]+ 501.92225 171.3
[M+K]+ 522.85159 154.9
[M+H-H2O]+ 466.88569 170.6
[M+HCOO]- 528.88663 166.4
[M+CH3COO]- 542.90228 168.3
[M+Na-2H]- 504.86310 160.5
[M]+ 483.88788 193.0
[M]- 483.88898 193.0
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.