CID 3039428

50588-13-1

Structural Information

Molecular Formula
C35H60N2O4
SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5[N+]6(CCCCC6)C)OC(=O)C)C
InChI
InChI=1S/C35H60N2O4/c1-24(38)40-31-21-26-13-14-27-28(35(26,4)23-30(31)36(5)17-9-7-10-18-36)15-16-34(3)29(27)22-32(41-25(2)39)33(34)37(6)19-11-8-12-20-37/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
VDHXEEFKMZFZMW-XGHATYIMSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-16-acetyloxy-10,13-dimethyl-2,17-bis(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-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.4553 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.46258 243.2
[M+Na]+ 595.44452 251.2
[M+NH4]+ 590.48912 256.8
[M+K]+ 611.41846 239.9
[M-H]- 571.44802 249.7
[M+Na-2H]- 593.42997 246.0
[M]+ 572.45475 247.1
[M]- 572.45585 247.1
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.