CID 3035065

3-di-n-propylaminoacetyl strophanthidin

Structural Information

Molecular Formula
C31H47NO7
SMILES
CCCN(CCC)CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CCC4([C@@H]3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O
InChI
InChI=1S/C31H47NO7/c1-4-14-32(15-5-2)18-27(35)39-22-6-11-29(20-33)24-7-10-28(3)23(21-16-26(34)38-19-21)9-13-31(28,37)25(24)8-12-30(29,36)17-22/h16,20,22-25,36-37H,4-15,17-19H2,1-3H3/t22-,23+,24-,25+,28+,29-,30-,31?/m0/s1
InChIKey
RZZWDUSQRGKFEW-SMDIMHCVSA-N
Compound name
[(3S,5S,8R,9S,10S,13R,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(dipropylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.33527 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.34255 228.5
[M+Na]+ 568.32449 229.4
[M-H]- 544.32799 233.1
[M+NH4]+ 563.36909 244.4
[M+K]+ 584.29843 226.5
[M+H-H2O]+ 528.33253 223.4
[M+HCOO]- 590.33347 232.1
[M+CH3COO]- 604.34912 249.9
[M+Na-2H]- 566.30994 225.2
[M]+ 545.33472 227.0
[M]- 545.33582 227.0
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.