CID 3039432

50588-17-5

Structural Information

Molecular Formula
C31H54N2O2
SMILES
CC(=O)O[C@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[N+]5(CCCC5)C)C)C[C@@H]1[N+]6(CCCC6)C)C
InChI
InChI=1S/C31H54N2O2/c1-22(34)35-28-21-31(3)23(20-27(28)32(4)16-6-7-17-32)10-11-24-25-12-13-29(33(5)18-8-9-19-33)30(25,2)15-14-26(24)31/h23-29H,6-21H2,1-5H3/q+2/t23-,24-,25-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKey
KDALSTFZANWVQF-NOFINNCCSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,17-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]phenanthren-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.41852 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.42580 229.3
[M+Na]+ 509.40774 229.0
[M-H]- 485.41124 235.2
[M+NH4]+ 504.45234 247.9
[M+K]+ 525.38168 211.6
[M+H-H2O]+ 469.41578 223.4
[M+HCOO]- 531.41672 228.9
[M+CH3COO]- 545.43237 225.6
[M+Na-2H]- 507.39319 221.9
[M]+ 486.41797 215.2
[M]- 486.41907 215.2
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.