CID 45932

N-butyl-k-strophanthidin

Structural Information

Molecular Formula
C27H38O7
SMILES
CCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O
InChI
InChI=1S/C27H38O7/c1-3-4-22(29)34-18-5-10-25(16-28)20-6-9-24(2)19(17-13-23(30)33-15-17)8-12-27(24,32)21(20)7-11-26(25,31)14-18/h13,16,18-21,31-32H,3-12,14-15H2,1-2H3/t18-,19+,20?,21?,24+,25-,26-,27-/m0/s1
InChIKey
HZBREJKEAKBQLC-RHEGXVRHSA-N
Compound name
[(3S,5S,10S,13R,14S,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] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.26175 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.26903 213.0
[M+Na]+ 497.25097 216.7
[M-H]- 473.25447 217.6
[M+NH4]+ 492.29557 231.7
[M+K]+ 513.22491 212.6
[M+H-H2O]+ 457.25901 208.2
[M+HCOO]- 519.25995 216.6
[M+CH3COO]- 533.27560 230.7
[M+Na-2H]- 495.23642 210.9
[M]+ 474.26120 209.9
[M]- 474.26230 209.9
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.