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 222.1
[M+Na]+ 513.36626 221.6
[M-H]- 489.36976 226.9
[M+NH4]+ 508.41086 233.7
[M+K]+ 529.34020 207.5
[M+H-H2O]+ 473.37430 213.8
[M+HCOO]- 535.37524 215.5
[M+CH3COO]- 549.39089 224.9
[M+Na-2H]- 511.35171 220.9
[M]+ 490.37649 206.6
[M]- 490.37759 206.6
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.