CID 3072457

142575-14-2

Structural Information

Molecular Formula
C28H48N2O
SMILES
CC[N+](C)(CC)CCOC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4[N+](C)(C)C)C
InChI
InChI=1S/C28H48N2O/c1-8-30(7,9-2)18-19-31-22-11-13-23-21(20-22)10-12-25-24(23)16-17-28(3)26(25)14-15-27(28)29(4,5)6/h11,13,20,24-27H,8-10,12,14-19H2,1-7H3/q+2/t24-,25-,26+,27+,28+/m1/s1
InChIKey
FOSDQRMUWFGWJY-MASCHLQQSA-N
Compound name
diethyl-methyl-[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

428.37668 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.38396 204.9
[M+Na]+ 451.36590 217.1
[M+NH4]+ 446.41050 217.8
[M+K]+ 467.33984 209.6
[M-H]- 427.36940 212.7
[M+Na-2H]- 449.35135 210.0
[M]+ 428.37613 209.9
[M]- 428.37723 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.