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 153.2
[M+Na]+ 285.10972 157.7
[M-H]- 261.11322 158.5
[M+NH4]+ 280.15432 169.9
[M+K]+ 301.08366 160.9
[M+H-H2O]+ 245.11776 148.6
[M+HCOO]- 307.11870 171.7
[M+CH3COO]- 321.13435 197.6
[M+Na-2H]- 283.09517 156.0
[M]+ 262.11995 151.9
[M]- 262.12105 151.9
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.