CID 91809652

Isobutyl-k-strophanthidin

Structural Information

Molecular Formula
C27H38O7
SMILES
CC(C)C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O
InChI
InChI=1S/C27H38O7/c1-16(2)23(30)34-18-4-9-25(15-28)20-5-8-24(3)19(17-12-22(29)33-14-17)7-11-27(24,32)21(20)6-10-26(25,31)13-18/h12,15-16,18-21,31-32H,4-11,13-14H2,1-3H3/t18-,19+,20-,21+,24+,25-,26-,27-/m0/s1
InChIKey
UBGSEHGYRYHFHA-RVBNUVOESA-N
Compound name
[(3S,5S,8R,9S,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] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.26175 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.26903 210.4
[M+Na]+ 497.25097 213.9
[M+NH4]+ 492.29557 220.9
[M+K]+ 513.22491 207.0
[M-H]- 473.25447 211.3
[M+Na-2H]- 495.23642 210.9
[M]+ 474.26120 211.2
[M]- 474.26230 211.2
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.