CID 3039602

50865-29-7

Structural Information

Molecular Formula
C32H56N2O4
SMILES
CC(=O)O[C@H]1C[C@@H]2CCC3C([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5(C3C[C@@H]([C@@H]5[N+](C)(C)C)OC(=O)C)C
InChI
InChI=1S/C32H56N2O4/c1-21(35)37-28-18-23-12-13-24-25(32(23,4)20-27(28)34(8)16-10-9-11-17-34)14-15-31(3)26(24)19-29(38-22(2)36)30(31)33(5,6)7/h23-30H,9-20H2,1-8H3/q+2/t23-,24?,25?,26?,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
GFYOEXLJVALVNT-FUYRPLHRSA-N
Compound name
[(2S,3S,5S,10S,13S,16S,17R)-3,16-diacetyloxy-10,13-dimethyl-2-(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]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.424 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.43128 231.0
[M+Na]+ 555.41322 229.2
[M-H]- 531.41672 235.2
[M+NH4]+ 550.45782 244.7
[M+K]+ 571.38716 215.0
[M+H-H2O]+ 515.42126 227.2
[M+HCOO]- 577.42220 229.7
[M+CH3COO]- 591.43785 241.1
[M+Na-2H]- 553.39867 230.4
[M]+ 532.42345 220.8
[M]- 532.42455 220.8
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.