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 247.5
[M+Na]+ 595.44452 243.8
[M-H]- 571.44802 250.8
[M+NH4]+ 590.48912 258.4
[M+K]+ 611.41846 228.1
[M+H-H2O]+ 555.45256 238.7
[M+HCOO]- 617.45350 239.9
[M+CH3COO]- 631.46915 241.8
[M+Na-2H]- 593.42997 241.1
[M]+ 572.45475 231.6
[M]- 572.45585 231.6
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.