CID 153976

Rostafuroxin

Structural Information

Molecular Formula
C23H34O4
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@]4(C5=COC=C5)O)O)C)O
InChI
InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23+/m1/s1
InChIKey
AEAPORIZZWBIEX-DTBDINHYSA-N
Compound name
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

29
References

325
Patents

374.2457 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.25298 189.4
[M+Na]+ 397.23492 196.1
[M+NH4]+ 392.27952 203.3
[M+K]+ 413.20886 186.9
[M-H]- 373.23842 192.9
[M+Na-2H]- 395.22037 193.0
[M]+ 374.24515 191.8
[M]- 374.24625 191.8
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

patents stripe