CID 3087515

Ammonium, (3-beta-hydroxy-5-alpha-androstan-17-beta-yl)trimethyl-, iodide

Structural Information

Molecular Formula
C22H40NO
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)O
InChI
InChI=1S/C22H40NO/c1-21-12-10-16(24)14-15(21)6-7-17-18-8-9-20(23(3,4)5)22(18,2)13-11-19(17)21/h15-20,24H,6-14H2,1-5H3/q+1/t15-,16-,17-,18-,19-,20-,21-,22-/m0/s1
InChIKey
GGGNLZZSCTUWDI-JOFXYRRGSA-N
Compound name
[(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]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.311 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.31828 184.4
[M+Na]+ 357.30022 186.8
[M-H]- 333.30372 187.9
[M+NH4]+ 352.34482 206.4
[M+K]+ 373.27416 176.4
[M+H-H2O]+ 317.30826 180.9
[M+HCOO]- 379.30920 191.5
[M+CH3COO]- 393.32485 210.4
[M+Na-2H]- 355.28567 187.1
[M]+ 334.31045 174.6
[M]- 334.31155 174.6
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.