CID 11081071

Stoloniferone f

Structural Information

Molecular Formula
C28H46O5
SMILES
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(C(=O)[C@@H](C=C4)O)C)O)O)O)C
InChI
InChI=1S/C28H46O5/c1-15(2)16(3)7-8-17(4)19-9-10-20-18-13-23(31)28(33)12-11-21(29)25(32)27(28,6)24(18)22(30)14-26(19,20)5/h11-12,15-24,29-31,33H,7-10,13-14H2,1-6H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,26+,27-,28-/m0/s1
InChIKey
MCEHIUSRVOSOFI-PPEGKMTJSA-N
Compound name
(2R,5R,6R,8S,9S,10R,11R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2,5,6,11-tetrahydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.33453 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.34181 215.6
[M+Na]+ 485.32375 218.2
[M-H]- 461.32725 213.8
[M+NH4]+ 480.36835 232.3
[M+K]+ 501.29769 213.2
[M+H-H2O]+ 445.33179 212.5
[M+HCOO]- 507.33273 214.5
[M+CH3COO]- 521.34838 234.5
[M+Na-2H]- 483.30920 208.9
[M]+ 462.33398 210.6
[M]- 462.33508 210.6
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.