CID 486510

Phyllolactone c

Structural Information

Molecular Formula
C29H44O5
SMILES
CC[C@]1([C@@H](CC[C@]2(C1CC[C@@]3(C2C[C@@H]([C@]4(C3CCC5=C4C(=O)O[C@H]5C)C)O)C)C)OC(=O)C)C
InChI
InChI=1S/C29H44O5/c1-8-26(4)19-11-13-28(6)20-10-9-18-16(2)33-25(32)24(18)29(20,7)22(31)15-21(28)27(19,5)14-12-23(26)34-17(3)30/h16,19-23,31H,8-15H2,1-7H3/t16-,19?,20?,21?,22-,23+,26+,27-,28-,29+/m0/s1
InChIKey
DMEJTJRZMKFCQV-WONQDWEDSA-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] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.31888 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.32616 212.9
[M+Na]+ 495.30810 218.7
[M-H]- 471.31160 216.5
[M+NH4]+ 490.35270 232.7
[M+K]+ 511.28204 214.3
[M+H-H2O]+ 455.31614 206.4
[M+HCOO]- 517.31708 213.7
[M+CH3COO]- 531.33273 240.6
[M+Na-2H]- 493.29355 210.5
[M]+ 472.31833 210.8
[M]- 472.31943 210.8
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.