CID 3072455

142575-13-1

Structural Information

Molecular Formula
C26H44N2O
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[N+](C)(C)C)CCC4=C3C=CC(=C4)OCC[N+](C)(C)C
InChI
InChI=1S/C26H44N2O/c1-26-15-14-22-21-11-9-20(29-17-16-27(2,3)4)18-19(21)8-10-23(22)24(26)12-13-25(26)28(5,6)7/h9,11,18,22-25H,8,10,12-17H2,1-7H3/q+2/t22-,23-,24+,25+,26+/m1/s1
InChIKey
FSLOFFRQSFCNKF-JMTTVTNBSA-N
Compound name
trimethyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-(trimethylazaniumyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.34537 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.35265 199.5
[M+Na]+ 423.33459 201.6
[M-H]- 399.33809 206.0
[M+NH4]+ 418.37919 217.6
[M+K]+ 439.30853 186.9
[M+H-H2O]+ 383.34263 197.4
[M+HCOO]- 445.34357 211.3
[M+CH3COO]- 459.35922 225.4
[M+Na-2H]- 421.32004 207.3
[M]+ 400.34482 195.7
[M]- 400.34592 195.7
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.