CID 24834891

1,2-trans-1,2-diacetoxysuberan

Structural Information

Molecular Formula
C15H18O4
SMILES
CC(=O)O[C@H]1CCCC2=CC=CC=C2[C@@H]1OC(=O)C
InChI
InChI=1S/C15H18O4/c1-10(16)18-14-9-5-7-12-6-3-4-8-13(12)15(14)19-11(2)17/h3-4,6,8,14-15H,5,7,9H2,1-2H3/t14-,15-/m0/s1
InChIKey
JMAARSRYDJPILR-GJZGRUSLSA-N
Compound name
[(5S,6S)-5-acetyloxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1205 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12778 154.9
[M+Na]+ 285.10972 164.0
[M+NH4]+ 280.15432 161.5
[M+K]+ 301.08366 160.4
[M-H]- 261.11322 155.8
[M+Na-2H]- 283.09517 158.8
[M]+ 262.11995 156.3
[M]- 262.12105 156.3
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.