CID 486511

Phyllolactone d

Structural Information

Molecular Formula
C32H48O6
SMILES
CCC(=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)OC(=O)C)C)C
InChI
InChI=1S/C32H48O6/c1-9-26(34)38-24-14-16-30(6)21(29(24,5)10-2)13-15-31(7)22-12-11-20-18(3)36-28(35)27(20)32(22,8)25(17-23(30)31)37-19(4)33/h18,21-25H,9-17H2,1-8H3/t18-,21?,22?,23?,24+,25-,29+,30-,31-,32+/m0/s1
InChIKey
FOJBYUBLLYNGHS-MAVVNAMDSA-N
Compound name
[(3S,5bR,8R,9R,11aR,13S,13aS)-13-acetyloxy-8-ethyl-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] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.3451 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.35238 224.6
[M+Na]+ 551.33432 229.0
[M-H]- 527.33782 228.6
[M+NH4]+ 546.37892 242.4
[M+K]+ 567.30826 225.9
[M+H-H2O]+ 511.34236 217.9
[M+HCOO]- 573.34330 225.1
[M+CH3COO]- 587.35895 252.8
[M+Na-2H]- 549.31977 220.8
[M]+ 528.34455 225.1
[M]- 528.34565 225.1
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.