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]+ 574.37388 236.3
[M+Na]+ 596.35582 236.2
[M-H]- 572.35932 240.4
[M+NH4]+ 591.40042 251.0
[M+K]+ 612.32976 233.1
[M+H-H2O]+ 556.36386 230.9
[M+HCOO]- 618.36480 239.1
[M+CH3COO]- 632.38045 255.4
[M+Na-2H]- 594.34127 232.1
[M]+ 573.36605 235.3
[M]- 573.36715 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.