CID 3052375

Tx 047

Structural Information

Molecular Formula
C28H50NO2
SMILES
CC[N+](C)(CC)CCO[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CCC4C3CC=C2C1)[C@@H](C)O)C)C
InChI
InChI=1S/C28H50NO2/c1-7-29(6,8-2)17-18-31-22-13-15-27(4)21(19-22)9-10-23-25-12-11-24(20(3)30)28(25,5)16-14-26(23)27/h9,20,22-26,30H,7-8,10-19H2,1-6H3/q+1/t20-,22+,23?,24-,25?,26?,27+,28-/m1/s1
InChIKey
BIQVZNLCZTYMPP-BKGFLPDPSA-N
Compound name
diethyl-[2-[[(3S,10R,13S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.38416 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.39144 213.0
[M+Na]+ 455.37338 213.1
[M-H]- 431.37688 215.5
[M+NH4]+ 450.41798 230.8
[M+K]+ 471.34732 202.5
[M+H-H2O]+ 415.38142 208.7
[M+HCOO]- 477.38236 218.5
[M+CH3COO]- 491.39801 230.3
[M+Na-2H]- 453.35883 212.9
[M]+ 432.38361 207.3
[M]- 432.38471 207.3
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.