CID 3039412

50588-04-0

Structural Information

Molecular Formula
C29H52N2O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC([C@@H]2O)[N+]4(CCCC4)C)CC[C@@H]5[C@@]3(CC([C@H](C5)O)[N+]6(CCCC6)C)C
InChI
InChI=1S/C29H52N2O2/c1-28-12-11-22-21(23(28)18-24(27(28)33)30(3)13-5-6-14-30)10-9-20-17-26(32)25(19-29(20,22)2)31(4)15-7-8-16-31/h20-27,32-33H,5-19H2,1-4H3/q+2/t20-,21+,22-,23-,24?,25?,26-,27-,28-,29-/m0/s1
InChIKey
ARNQDUHOYKOXJS-PBOSCADCSA-N
Compound name
(3S,5S,8R,9S,10S,13S,14S,17R)-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]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.4029 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.41018 221.0
[M+Na]+ 483.39212 221.9
[M-H]- 459.39562 225.3
[M+NH4]+ 478.43672 239.9
[M+K]+ 499.36606 203.4
[M+H-H2O]+ 443.40016 216.4
[M+HCOO]- 505.40110 219.3
[M+CH3COO]- 519.41675 217.6
[M+Na-2H]- 481.37757 215.0
[M]+ 460.40235 205.3
[M]- 460.40345 205.3
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.