CID 486509

Phyllolactone b

Structural Information

Molecular Formula
C30H46O5
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)O)C)C
InChI
InChI=1S/C30H46O5/c1-8-24(32)35-23-13-15-28(5)19(27(23,4)9-2)12-14-29(6)20-11-10-18-17(3)34-26(33)25(18)30(20,7)22(31)16-21(28)29/h17,19-23,31H,8-16H2,1-7H3/t17-,19?,20?,21?,22-,23+,27+,28-,29-,30+/m0/s1
InChIKey
KGWYOVQTMLIBDJ-VXGGKDEKSA-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] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.33453 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.34181 217.1
[M+Na]+ 509.32375 222.4
[M-H]- 485.32725 220.4
[M+NH4]+ 504.36835 236.3
[M+K]+ 525.29769 217.9
[M+H-H2O]+ 469.33179 210.4
[M+HCOO]- 531.33273 217.5
[M+CH3COO]- 545.34838 243.4
[M+Na-2H]- 507.30920 214.2
[M]+ 486.33398 215.3
[M]- 486.33508 215.3
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.