CID 203546

14668-13-4

Structural Information

Molecular Formula
C27H44NO3
SMILES
CC(=O)O[C@H]1C[C@@H]2CCC3C4CCC(=O)[C@]4(CCC3[C@]2(C[C@@H]1[N+]5(CCCCC5)C)C)C
InChI
InChI=1S/C27H44NO3/c1-18(29)31-24-16-19-8-9-20-21-10-11-25(30)26(21,2)13-12-22(20)27(19,3)17-23(24)28(4)14-6-5-7-15-28/h19-24H,5-17H2,1-4H3/q+1/t19-,20?,21?,22?,23-,24-,26-,27-/m0/s1
InChIKey
XEURXBPZLXIONH-WHTYGFBVSA-N
Compound name
[(2S,3S,5S,10S,13S)-10,13-dimethyl-2-(1-methylpiperidin-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

430.33212 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.33940 211.9
[M+Na]+ 453.32134 212.7
[M-H]- 429.32484 215.8
[M+NH4]+ 448.36594 229.6
[M+K]+ 469.29528 201.4
[M+H-H2O]+ 413.32938 204.4
[M+HCOO]- 475.33032 212.9
[M+CH3COO]- 489.34597 223.1
[M+Na-2H]- 451.30679 208.3
[M]+ 430.33157 199.8
[M]- 430.33267 199.8
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.