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]+ 433.29485 208.4
[M+Na]+ 455.27679 207.9
[M-H]- 431.28029 207.2
[M+NH4]+ 450.32139 216.2
[M+K]+ 471.25073 206.1
[M+H-H2O]+ 415.28483 201.8
[M+HCOO]- 477.28577 217.6
[M+CH3COO]- 491.30142 231.6
[M+Na-2H]- 453.26224 199.4
[M]+ 432.28702 211.4
[M]- 432.28812 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.