CID 168010254

Aplysiadione

Structural Information

Molecular Formula
C26H40O5
SMILES
C[C@@H](CC[C@@H](C1=CC(=CC=C1)O)OC)[C@H]([C@@H](C)/C=C/C(=O)C(C)(C)CC(C)C(=O)C)O
InChI
InChI=1S/C26H40O5/c1-17(11-13-23(31-7)21-9-8-10-22(28)15-21)25(30)18(2)12-14-24(29)26(5,6)16-19(3)20(4)27/h8-10,12,14-15,17-19,23,25,28,30H,11,13,16H2,1-7H3/b14-12+/t17-,18-,19?,23-,25+/m0/s1
InChIKey
CSAOHTMPIBTPCE-ARVIQQRCSA-N
Compound name
(E,9S,10R,11S,14S)-10-hydroxy-14-(3-hydroxyphenyl)-14-methoxy-3,5,5,9,11-pentamethyltetradec-7-ene-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.28757 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.294846 208.4
[M+Na]+ 455.276788 207.9
[M-H]- 431.280294 207.2
[M+NH4]+ 450.321393 216.2
[M+K]+ 471.250728 206.1
[M+H-H2O]+ 415.284830 201.8
[M+HCOO]- 477.285771 217.6
[M+CH3COO]- 491.301421 231.6
[M+Na-2H]- 453.262236 199.4
[M]+ 432.28702142 211.4
[M]- 432.28811858 211.4
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.