CID 73437643

3-alpha,17-alpha-bisethylmethylamino-5-alpha-androstane di(methiodide)

Structural Information

Molecular Formula
C27H52N2
SMILES
CC[N+](C)(C)[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4[N+](C)(C)CC)C)C
InChI
InChI=1S/C27H52N2/c1-9-28(5,6)21-15-17-26(3)20(19-21)11-12-22-23-13-14-25(29(7,8)10-2)27(23,4)18-16-24(22)26/h20-25H,9-19H2,1-8H3/q+2/t20-,21+,22-,23-,24-,25+,26-,27-/m0/s1
InChIKey
OXDIPZDSNVKMBP-CVVGSGCKSA-N
Compound name
ethyl-[(3R,5S,8R,9S,10S,13S,14S,17R)-3-[ethyl(dimethyl)azaniumyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.41306 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.42034 199.9
[M+Na]+ 427.40228 200.0
[M-H]- 403.40578 205.0
[M+NH4]+ 422.44688 219.6
[M+K]+ 443.37622 185.1
[M+H-H2O]+ 387.41032 198.2
[M+HCOO]- 449.41126 206.9
[M+CH3COO]- 463.42691 227.1
[M+Na-2H]- 425.38773 205.3
[M]+ 404.41251 191.1
[M]- 404.41361 191.1
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.