CID 100219

Aplysistatin

Structural Information

Molecular Formula
C15H21BrO3
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC=C3[C@@H](O2)COC3=O)(C)C)Br
InChI
InChI=1S/C15H21BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h4,10-12H,5-8H2,1-3H3/t10-,11-,12-,15-/m0/s1
InChIKey
BEMNKPXNGWTBLQ-ASHKBJFXSA-N
Compound name
(5aS,7S,9aS,10aR)-7-bromo-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

3
References

21
Patents

328.0674 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07468 166.8
[M+Na]+ 351.05662 176.4
[M-H]- 327.06012 176.3
[M+NH4]+ 346.10122 188.4
[M+K]+ 367.03056 169.7
[M+H-H2O]+ 311.06466 169.0
[M+HCOO]- 373.06560 178.9
[M+CH3COO]- 387.08125 179.7
[M+Na-2H]- 349.04207 171.8
[M]+ 328.06685 181.5
[M]- 328.06795 181.5
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

patents stripe