CID 73437641

3alpha,17alpha-bisdimethylamino-5alpha-androstane dimethiodide

Structural Information

Molecular Formula
C25H48N2
SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4[N+](C)(C)C)C)[N+](C)(C)C
InChI
InChI=1S/C25H48N2/c1-24-15-13-19(26(3,4)5)17-18(24)9-10-20-21-11-12-23(27(6,7)8)25(21,2)16-14-22(20)24/h18-23H,9-17H2,1-8H3/q+2/t18-,19+,20-,21-,22-,23+,24-,25-/m0/s1
InChIKey
NUVCEIRFHNIQFJ-AXNLUTRKSA-N
Compound name
[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-(trimethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.38174 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.38902 190.9
[M+Na]+ 399.37096 191.9
[M-H]- 375.37446 196.4
[M+NH4]+ 394.41556 211.7
[M+K]+ 415.34490 177.4
[M+H-H2O]+ 359.37900 189.5
[M+HCOO]- 421.37994 198.6
[M+CH3COO]- 435.39559 221.3
[M+Na-2H]- 397.35641 197.3
[M]+ 376.38119 181.4
[M]- 376.38229 181.4
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.