CID 139586659

Fomentarol b

Structural Information

Molecular Formula
C28H46O4
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC=C2[C@@]1(CC[C@H]3[C@@H]2[C@@H]([C@@H]([C@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C
InChI
InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h7-8,10,16-20,22-25,29-32H,9,11-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,22-,23+,24-,25-,26+,27+,28+/m0/s1
InChIKey
RAPOCBSGSDLPRY-FGHZURRLSA-N
Compound name
(3S,5S,6S,7S,8S,9S,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.3396 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 214.6
[M+Na]+ 469.32882 216.7
[M-H]- 445.33232 212.6
[M+NH4]+ 464.37342 231.9
[M+K]+ 485.30276 210.7
[M+H-H2O]+ 429.33686 211.1
[M+HCOO]- 491.33780 213.5
[M+CH3COO]- 505.35345 230.2
[M+Na-2H]- 467.31427 207.8
[M]+ 446.33905 207.5
[M]- 446.34015 207.5
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.