CID 160265

25-isosolafloridine

Structural Information

Molecular Formula
C27H45NO2
SMILES
C[C@H]1CCC(=NC1)[C@@H](C)C2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O
InChI
InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-22,24-25,29-30H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,24+,25?,26-,27-/m0/s1
InChIKey
HFOSABNORYNULM-QMOSAJSQSA-N
Compound name
(3S,5S,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.34503 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.352306 210.0
[M+Na]+ 438.334248 210.9
[M-H]- 414.337754 211.7
[M+NH4]+ 433.378853 225.9
[M+K]+ 454.308188 204.0
[M+H-H2O]+ 398.342290 201.2
[M+HCOO]- 460.343231 209.6
[M+CH3COO]- 474.358881 214.0
[M+Na-2H]- 436.319696 202.6
[M]+ 415.34448142 197.8
[M]- 415.34557858 197.8
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

No patent data available for this compound.