CID 12302120

Bufotalin

Structural Information

Molecular Formula
C26H36O6
SMILES
CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)O)O
InChI
InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1
InChIKey
VOZHMAYHYHEWBW-NVOOAVKYSA-N
Compound name
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

39
References

716
Patents

444.2512 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.25848 206.2
[M+Na]+ 467.24042 210.9
[M-H]- 443.24392 211.5
[M+NH4]+ 462.28502 223.0
[M+K]+ 483.21436 207.3
[M+H-H2O]+ 427.24846 199.0
[M+HCOO]- 489.24940 210.4
[M+CH3COO]- 503.26505 212.9
[M+Na-2H]- 465.22587 205.1
[M]+ 444.25065 202.2
[M]- 444.25175 202.2
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.