CID 3038044

14668-12-3

Structural Information

Molecular Formula
C26H42NO3
SMILES
CC(=O)O[C@H]1C[C@@H]2CCC3C4CCC(=O)[C@]4(CCC3[C@]2(C[C@@H]1[N+]5(CCCC5)C)C)C
InChI
InChI=1S/C26H42NO3/c1-17(28)30-23-15-18-7-8-19-20-9-10-24(29)25(20,2)12-11-21(19)26(18,3)16-22(23)27(4)13-5-6-14-27/h18-23H,5-16H2,1-4H3/q+1/t18-,19?,20?,21?,22-,23-,25-,26-/m0/s1
InChIKey
JHIZNZPCYRQMLI-FLGLGBLRSA-N
Compound name
[(2S,3S,5S,10S,13S)-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.31647 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.32375 205.5
[M+Na]+ 439.30569 213.3
[M+NH4]+ 434.35029 218.9
[M+K]+ 455.27963 205.0
[M-H]- 415.30919 209.5
[M+Na-2H]- 437.29114 207.4
[M]+ 416.31592 208.2
[M]- 416.31702 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.