CID 3037447

119302-18-0

Structural Information

Molecular Formula
C36H61N2O4
SMILES
CCCC(=O)O[C@@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)C
InChI
InChI=1S/C36H61N2O4/c1-6-13-33(40)42-34-31(38(5)20-11-8-12-21-38)23-29-27-15-14-26-22-32(41-25(2)39)30(37-18-9-7-10-19-37)24-36(26,4)28(27)16-17-35(29,34)3/h26-32,34H,6-24H2,1-5H3/q+1/t26-,27+,28-,29-,30-,31-,32-,34+,35-,36-/m0/s1
InChIKey
JKRUIPFBZRSBER-CVSMEZCZSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17S)-3-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

585.46313 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.47041 252.2
[M+Na]+ 608.45235 247.1
[M-H]- 584.45585 254.8
[M+NH4]+ 603.49695 260.9
[M+K]+ 624.42629 236.2
[M+H-H2O]+ 568.46039 241.0
[M+HCOO]- 630.46133 244.5
[M+CH3COO]- 644.47698 251.9
[M+Na-2H]- 606.43780 241.8
[M]+ 585.46258 237.4
[M]- 585.46368 237.4
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.