CID 155925032

(1s,9s,10s,12s,13r)-13-hydroxy-5,9-dimethyl-16-vinyl-tetracyclo[10.2.2.01,10.04,9]hexadec-4-ene-6,14-dione

Structural Information

Molecular Formula
C20H26O3
SMILES
CC1=C2CC[C@]34CC([C@H](C[C@H]3[C@@]2(CCC1=O)C)[C@H](C4=O)O)C=C
InChI
InChI=1S/C20H26O3/c1-4-12-10-20-8-5-14-11(2)15(21)6-7-19(14,3)16(20)9-13(12)17(22)18(20)23/h4,12-13,16-17,22H,1,5-10H2,2-3H3/t12?,13-,16-,17+,19+,20-/m0/s1
InChIKey
DGLWEGVSORQNSU-LWYQYPPDSA-N
Compound name
(1S,9S,10S,12S,13R)-16-ethenyl-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadec-4-ene-6,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.1882 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 172.9
[M+Na]+ 337.17742 177.6
[M-H]- 313.18092 170.9
[M+NH4]+ 332.22202 196.0
[M+K]+ 353.15136 171.7
[M+H-H2O]+ 297.18546 165.3
[M+HCOO]- 359.18640 175.8
[M+CH3COO]- 373.20205 180.4
[M+Na-2H]- 335.16287 178.1
[M]+ 314.18765 170.5
[M]- 314.18875 170.5
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

No patent data available for this compound.