CID 474523

(3s,5s,10s,13s)-17-[(1r)-1-hydroxy-1-(2-piperidyl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-ol

Structural Information

Molecular Formula
C26H45NO2
SMILES
C[C@]12CC[C@@H](C[C@@H]1CCC3C2CC[C@]4(C3CCC4[C@](C)(C5CCCCN5)O)C)O
InChI
InChI=1S/C26H45NO2/c1-24-13-11-18(28)16-17(24)7-8-19-20-9-10-22(25(20,2)14-12-21(19)24)26(3,29)23-6-4-5-15-27-23/h17-23,27-29H,4-16H2,1-3H3/t17-,18-,19?,20?,21?,22?,23?,24-,25-,26+/m0/s1
InChIKey
DXHPRGWXTHSUDR-UTYBCAPNSA-N
Compound name
(3S,5S,10S,13S)-17-[(1R)-1-hydroxy-1-piperidin-2-ylethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

403.34503 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.35231 207.8
[M+Na]+ 426.33425 206.7
[M-H]- 402.33775 207.3
[M+NH4]+ 421.37885 223.0
[M+K]+ 442.30819 199.4
[M+H-H2O]+ 386.34229 199.6
[M+HCOO]- 448.34323 204.3
[M+CH3COO]- 462.35888 210.6
[M+Na-2H]- 424.31970 203.2
[M]+ 403.34448 191.7
[M]- 403.34558 191.7
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.