CID 15513540

5beta-hydroxybufotalin

Structural Information

Molecular Formula
C26H36O7
SMILES
CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@]4(C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)O)O)O
InChI
InChI=1S/C26H36O7/c1-15(27)33-20-13-26(31)19-8-11-25(30)12-17(28)6-9-23(25,2)18(19)7-10-24(26,3)22(20)16-4-5-21(29)32-14-16/h4-5,14,17-20,22,28,30-31H,6-13H2,1-3H3/t17-,18-,19+,20-,22-,23+,24+,25-,26-/m0/s1
InChIKey
XXFFZCKSFHQEMN-JPDWBOAPSA-N
Compound name
[(3S,5S,8R,9S,10R,13R,14S,16S,17R)-3,5,14-trihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

460.2461 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.25338 208.3
[M+Na]+ 483.23532 213.8
[M-H]- 459.23882 212.5
[M+NH4]+ 478.27992 225.7
[M+K]+ 499.20926 210.5
[M+H-H2O]+ 443.24336 201.8
[M+HCOO]- 505.24430 211.1
[M+CH3COO]- 519.25995 214.7
[M+Na-2H]- 481.22077 208.9
[M]+ 460.24555 205.1
[M]- 460.24665 205.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.