CID 487707

(4s,10s,14s,2r)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0<2,4>.0<4,9>.0<14,17>]heptadec-8-ene-7,15-dione

Structural Information

Molecular Formula
C16H18O6
SMILES
C[C@]12CCC[C@]3([C@@H]1C([C@@H]4[C@]5(C2=CC(=O)OC5O)O4)OC3=O)C
InChI
InChI=1S/C16H18O6/c1-14-4-3-5-15(2)10(14)9(21-12(15)18)11-16(22-11)7(14)6-8(17)20-13(16)19/h6,9-11,13,19H,3-5H2,1-2H3/t9?,10-,11-,13?,14-,15+,16+/m1/s1
InChIKey
GEOBAHFMJINOOY-BYZUOWAZSA-N
Compound name
(2R,4S,10S,14S,17R)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.11035 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11763 163.5
[M+Na]+ 329.09957 174.4
[M-H]- 305.10307 171.3
[M+NH4]+ 324.14417 180.3
[M+K]+ 345.07351 175.1
[M+H-H2O]+ 289.10761 159.3
[M+HCOO]- 351.10855 170.0
[M+CH3COO]- 365.12420 174.9
[M+Na-2H]- 327.08502 171.2
[M]+ 306.10980 169.7
[M]- 306.11090 169.7
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.