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]+ 530.40778 235.6
[M+Na]+ 552.38972 233.7
[M-H]- 528.39322 239.7
[M+NH4]+ 547.43432 247.2
[M+K]+ 568.36366 222.6
[M+H-H2O]+ 512.39776 227.5
[M+HCOO]- 574.39870 230.7
[M+CH3COO]- 588.41435 238.3
[M+Na-2H]- 550.37517 226.8
[M]+ 529.39995 222.0
[M]- 529.40105 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.