CID 479934

6.beta.-hydroxyaplysistatin

Structural Information

Molecular Formula
C15H21BrO4
SMILES
C[C@]12CC[C@@H](C([C@@H]1[C@@H](C=C3[C@@H](O2)COC3=O)O)(C)C)Br
InChI
InChI=1S/C15H21BrO4/c1-14(2)11(16)4-5-15(3)12(14)9(17)6-8-10(20-15)7-19-13(8)18/h6,9-12,17H,4-5,7H2,1-3H3/t9-,10+,11+,12+,15+/m1/s1
InChIKey
YGUXFWBBYGJSHK-SQRMYFJTSA-N
Compound name
(5R,5aR,7S,9aS,10aR)-7-bromo-5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,10a-hexahydro-1H-furo[3,4-b][1]benzoxepin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.06232 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06960 169.2
[M+Na]+ 367.05154 178.9
[M-H]- 343.05504 177.7
[M+NH4]+ 362.09614 189.7
[M+K]+ 383.02548 172.3
[M+H-H2O]+ 327.05958 171.5
[M+HCOO]- 389.06052 180.0
[M+CH3COO]- 403.07617 181.6
[M+Na-2H]- 365.03699 173.6
[M]+ 344.06177 183.9
[M]- 344.06287 183.9
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.