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 211.3
[M+Na]+ 449.35024 212.8
[M-H]- 425.35374 217.9
[M+NH4]+ 444.39484 229.6
[M+K]+ 465.32418 195.9
[M+H-H2O]+ 409.35828 207.0
[M+HCOO]- 471.35922 219.6
[M+CH3COO]- 485.37487 222.3
[M+Na-2H]- 447.33569 213.4
[M]+ 426.36047 203.7
[M]- 426.36157 203.7
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.