CID 486508

Phyllolactone a

Structural Information

Molecular Formula
C31H48O5
SMILES
CCCC(=O)O[C@@H]1CC[C@]2(C([C@@]1(C)CC)CC[C@@]3(C2C[C@@H]([C@]4(C3CCC5=C4C(=O)O[C@H]5C)C)O)C)C
InChI
InChI=1S/C31H48O5/c1-8-10-25(33)36-24-14-16-29(5)20(28(24,4)9-2)13-15-30(6)21-12-11-19-18(3)35-27(34)26(19)31(21,7)23(32)17-22(29)30/h18,20-24,32H,8-17H2,1-7H3/t18-,20?,21?,22?,23-,24+,28+,29-,30-,31+/m0/s1
InChIKey
XUWJYWCCEJGDRF-FFXSSDSCSA-N
Compound name
[(3S,5bR,8R,9R,11aR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-9-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.3502 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.35748 221.2
[M+Na]+ 523.33942 226.1
[M-H]- 499.34292 224.3
[M+NH4]+ 518.38402 239.8
[M+K]+ 539.31336 221.4
[M+H-H2O]+ 483.34746 214.3
[M+HCOO]- 545.34840 221.3
[M+CH3COO]- 559.36405 246.1
[M+Na-2H]- 521.32487 217.8
[M]+ 500.34965 219.7
[M]- 500.35075 219.7
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.