CID 171120405

Katsuurenyne b

Structural Information

Molecular Formula
C15H17Br3O2
SMILES
CC[C@H]([C@@H]1C[C@H]2[C@@H](O1)C=C(O2)C(C/C=C\C#C)(Br)Br)Br
InChI
InChI=1S/C15H17Br3O2/c1-3-5-6-7-15(17,18)14-9-13-12(20-14)8-11(19-13)10(16)4-2/h1,5-6,9-13H,4,7-8H2,2H3/b6-5-/t10-,11+,12+,13+/m1/s1
InChIKey
ITLCGHAZRMVNRW-XRCCKWKSSA-N
Compound name
(2S,3aS,6aS)-2-[(1R)-1-bromopropyl]-5-[(Z)-1,1-dibromohex-3-en-5-ynyl]-2,3,3a,6a-tetrahydrofuro[3,2-b]furan
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.87787 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.88515 164.4
[M+Na]+ 488.86709 173.8
[M-H]- 464.87059 166.8
[M+NH4]+ 483.91169 176.5
[M+K]+ 504.84103 158.7
[M+H-H2O]+ 448.87513 174.4
[M+HCOO]- 510.87607 172.7
[M+CH3COO]- 524.89172 232.8
[M+Na-2H]- 486.85254 166.0
[M]+ 465.87732 198.3
[M]- 465.87842 198.3
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.