CID 163076735

(2s,3s,4ar,6s,7r,8ar)-3,7-dibromo-6-ethyl-2-[(z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran

Structural Information

Molecular Formula
C15H20Br2O2
SMILES
CC[C@H]1[C@@H](C[C@@H]2[C@H](O1)C[C@@H]([C@@H](O2)C/C=C\C#C)Br)Br
InChI
InChI=1S/C15H20Br2O2/c1-3-5-6-7-13-11(17)9-14-15(19-13)8-10(16)12(4-2)18-14/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11+,12+,13+,14-,15-/m1/s1
InChIKey
ONEBNODSYJNGPV-PBKUKDDRSA-N
Compound name
(2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.983 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.99028 155.2
[M+Na]+ 412.97222 166.0
[M-H]- 388.97572 158.8
[M+NH4]+ 408.01682 168.9
[M+K]+ 428.94616 150.2
[M+H-H2O]+ 372.98026 157.6
[M+HCOO]- 434.98120 164.0
[M+CH3COO]- 448.99685 221.5
[M+Na-2H]- 410.95767 158.9
[M]+ 389.98245 180.1
[M]- 389.98355 180.1
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.