CID 3035107

3-di-n-butylaminoacetyl strophanthidin

Structural Information

Molecular Formula
C33H51NO7
SMILES
CCCCN(CCCC)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/C33H51NO7/c1-4-6-16-34(17-7-5-2)20-29(37)41-24-8-13-31(22-35)26-9-12-30(3)25(23-18-28(36)40-21-23)11-15-33(30,39)27(26)10-14-32(31,38)19-24/h18,22,24-27,38-39H,4-17,19-21H2,1-3H3/t24-,25+,26-,27+,30+,31-,32-,33?/m0/s1
InChIKey
VVDUGWUSWACTBV-DQKNNFQLSA-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-(dibutylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.3666 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.373876 236.3
[M+Na]+ 596.355818 236.2
[M-H]- 572.359324 240.4
[M+NH4]+ 591.400423 251.0
[M+K]+ 612.329758 233.1
[M+H-H2O]+ 556.363860 230.9
[M+HCOO]- 618.364801 239.1
[M+CH3COO]- 632.380451 255.4
[M+Na-2H]- 594.341266 232.1
[M]+ 573.36605142 235.3
[M]- 573.36714858 235.3
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.