CID 71734692

Fomentarol c

Structural Information

Molecular Formula
C30H50O3
SMILES
CCO[C@@H]1C=C2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]4([C@@]1(C[C@H](CC4)O)O)C)C)[C@H](C)/C=C/[C@H](C)C(C)C
InChI
InChI=1S/C30H50O3/c1-8-33-27-17-23-25-12-11-24(21(5)10-9-20(4)19(2)3)28(25,6)15-14-26(23)29(7)16-13-22(31)18-30(27,29)32/h9-10,17,19-22,24-27,31-32H,8,11-16,18H2,1-7H3/b10-9+/t20-,21+,22-,24+,25-,26-,27+,28+,29+,30-/m0/s1
InChIKey
AOULALMVQHSBFD-RZNWTAFTSA-N
Compound name
(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-ethoxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.376 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 220.4
[M+Na]+ 481.36522 221.6
[M-H]- 457.36872 220.3
[M+NH4]+ 476.40982 238.3
[M+K]+ 497.33916 215.6
[M+H-H2O]+ 441.37326 215.1
[M+HCOO]- 503.37420 221.5
[M+CH3COO]- 517.38985 236.4
[M+Na-2H]- 479.35067 213.2
[M]+ 458.37545 215.2
[M]- 458.37655 215.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.