CID 14777631

(2s,3r,5r)-2-[(r)-bromo-[(2r,3r,5s,6r)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1r)-1-bromoprop-2-ynyl]oxolan-3-ol

Structural Information

Molecular Formula
C15H20Br4O3
SMILES
CC[C@@H]1[C@H](C[C@H]([C@@H](O1)[C@@H]([C@@H]2[C@@H](C[C@@H](O2)[C@@H](C#C)Br)O)Br)Br)Br
InChI
InChI=1S/C15H20Br4O3/c1-3-7(16)12-6-10(20)15(22-12)13(19)14-9(18)5-8(17)11(4-2)21-14/h1,7-15,20H,4-6H2,2H3/t7-,8+,9-,10-,11-,12-,13+,14-,15+/m1/s1
InChIKey
VKCGWMHGGUSMKL-DPFSWFAKSA-N
Compound name
(2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.8146 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.82188 156.2
[M+Na]+ 586.80382 162.0
[M-H]- 562.80732 157.4
[M+NH4]+ 581.84842 163.2
[M+K]+ 602.77776 149.6
[M+H-H2O]+ 546.81186 170.0
[M+HCOO]- 608.81280 160.5
[M+CH3COO]- 622.82845 244.0
[M+Na-2H]- 584.78927 155.6
[M]+ 563.81405 187.8
[M]- 563.81515 187.8
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.