CID 3039418

50588-07-3

Structural Information

Molecular Formula
C33H56N2O4
SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@H]5OC(=O)C)[N+]6(CCCC6)C)C
InChI
InChI=1S/C33H56N2O4/c1-22(36)38-30-19-24-11-12-25-26(33(24,4)21-29(30)35(6)17-9-10-18-35)13-14-32(3)27(25)20-28(31(32)39-23(2)37)34(5)15-7-8-16-34/h24-31H,7-21H2,1-6H3/q+2/t24-,25+,26-,27-,28-,29-,30-,31+,32-,33-/m0/s1
InChIKey
UPYCBUBMRNWTKX-SJZUUISYSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17S)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.424 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.43128 232.3
[M+Na]+ 567.41322 238.6
[M+NH4]+ 562.45782 245.8
[M+K]+ 583.38716 232.2
[M-H]- 543.41672 237.5
[M+Na-2H]- 565.39867 234.3
[M]+ 544.42345 235.5
[M]- 544.42455 235.5
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.