CID 67898027

1190105-63-5

Structural Information

Molecular Formula
C32H53N2O4
SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCOCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5O)[N+]6(CCCC6)CC=C)C
InChI
InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(38-22(2)35)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)36/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
VTDXVFMLLBDIRR-OOJCLDBCSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

529.4005 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.407776 235.6
[M+Na]+ 552.389718 233.7
[M-H]- 528.393224 239.7
[M+NH4]+ 547.434323 247.2
[M+K]+ 568.363658 222.6
[M+H-H2O]+ 512.397760 227.5
[M+HCOO]- 574.398701 230.7
[M+CH3COO]- 588.414351 238.3
[M+Na-2H]- 550.375166 226.8
[M]+ 529.39995142 222.0
[M]- 529.40104858 222.0
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.