CID 203542

14668-11-2

Structural Information

Molecular Formula
C29H48NO4
SMILES
CC(=O)O[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)[N+]5(CCCCC5)C)OC(=O)C)C)C
InChI
InChI=1S/C29H48NO4/c1-19(31)33-26-18-29(4)21(17-25(26)30(5)15-7-6-8-16-30)9-10-22-23-11-12-27(34-20(2)32)28(23,3)14-13-24(22)29/h21-27H,6-18H2,1-5H3/q+1/t21-,22?,23?,24?,25-,26-,27-,28-,29-/m0/s1
InChIKey
XSCAMXXTAYPSMC-GVLMNNMBSA-N
Compound name
[(2S,3S,5S,10S,13S,17S)-2-acetyloxy-10,13-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.35834 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.36562 222.4
[M+Na]+ 497.34756 221.8
[M-H]- 473.35106 225.7
[M+NH4]+ 492.39216 238.2
[M+K]+ 513.32150 211.6
[M+H-H2O]+ 457.35560 215.3
[M+HCOO]- 519.35654 221.8
[M+CH3COO]- 533.37219 231.1
[M+Na-2H]- 495.33301 217.4
[M]+ 474.35779 211.7
[M]- 474.35889 211.7
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.