CID 3039410

50588-03-9

Structural Information

Molecular Formula
C29H50N2O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC(C2=O)[N+]4(CCOCC4)C)CC[C@@H]5[C@@]3(CC([C@H](C5)O)[N+]6(CCOCC6)C)C
InChI
InChI=1S/C29H50N2O4/c1-28-8-7-22-21(23(28)18-24(27(28)33)30(3)9-13-34-14-10-30)6-5-20-17-26(32)25(19-29(20,22)2)31(4)11-15-35-16-12-31/h20-26,32H,5-19H2,1-4H3/q+2/t20-,21+,22-,23-,24?,25?,26-,28-,29-/m0/s1
InChIKey
MYTVVFSBZIEXBG-QQKTXNKISA-N
Compound name
(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,16-bis(4-methylmorpholin-4-ium-4-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.37704 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.38432 221.3
[M+Na]+ 513.36626 231.5
[M+NH4]+ 508.41086 235.9
[M+K]+ 529.34020 220.8
[M-H]- 489.36976 230.7
[M+Na-2H]- 511.35171 224.4
[M]+ 490.37649 226.5
[M]- 490.37759 226.5
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.