CID 3087517

N-(3-beta-hydroxy-5-alpha-androstan-17-beta-yl)-n,n-dimethyl-n-ethylammonium bromide

Structural Information

Molecular Formula
C23H42NO
SMILES
CC[N+](C)(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C23H42NO/c1-6-24(4,5)21-10-9-19-18-8-7-16-15-17(25)11-13-22(16,2)20(18)12-14-23(19,21)3/h16-21,25H,6-15H2,1-5H3/q+1/t16-,17-,18-,19-,20-,21-,22-,23-/m0/s1
InChIKey
IHAHLEQYRHTSFI-FTQGCKHGSA-N
Compound name
ethyl-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-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

348.32663 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.33391 188.9
[M+Na]+ 371.31585 190.8
[M-H]- 347.31935 192.2
[M+NH4]+ 366.36045 210.3
[M+K]+ 387.28979 180.2
[M+H-H2O]+ 331.32389 185.2
[M+HCOO]- 393.32483 195.7
[M+CH3COO]- 407.34048 213.4
[M+Na-2H]- 369.30130 191.1
[M]+ 348.32608 179.4
[M]- 348.32718 179.4
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.