CID 3072459

142575-15-3

Structural Information

Molecular Formula
C28H46N2O
SMILES
C[C@]12CCC3C(C1CC[C@@H]2[N+](C)(C)C)CCC4=C3C=CC(=C4)OCC[N+]5(CCCC5)C
InChI
InChI=1S/C28H46N2O/c1-28-15-14-24-23-11-9-22(31-19-18-30(5)16-6-7-17-30)20-21(23)8-10-25(24)26(28)12-13-27(28)29(2,3)4/h9,11,20,24-27H,6-8,10,12-19H2,1-5H3/q+2/t24?,25?,26?,27-,28-/m0/s1
InChIKey
OJSWFMCSICEOOK-XDZYFCLLSA-N
Compound name
trimethyl-[(13S,17S)-13-methyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.36102 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.36830 204.8
[M+Na]+ 449.35024 216.9
[M+NH4]+ 444.39484 219.3
[M+K]+ 465.32418 209.1
[M-H]- 425.35374 213.0
[M+Na-2H]- 447.33569 210.6
[M]+ 426.36047 209.9
[M]- 426.36157 209.9
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.