CID 11225

Bufotalinin

Structural Information

Molecular Formula
C24H30O6
SMILES
C[C@]12CCC3C([C@@]14[C@H](O4)C[C@@H]2C5=COC(=O)C=C5)CC[C@]6([C@@]3(CC[C@@H](C6)O)C=O)O
InChI
InChI=1S/C24H30O6/c1-21-7-5-16-17(6-9-23(28)11-15(26)4-8-22(16,23)13-25)24(21)19(30-24)10-18(21)14-2-3-20(27)29-12-14/h2-3,12-13,15-19,26,28H,4-11H2,1H3/t15-,16?,17?,18+,19+,21+,22-,23-,24+/m0/s1
InChIKey
TYFUTHRVUVOENP-SHFSIXQYSA-N
Compound name
(2S,4R,6R,7R,11S,14S,16S)-14,16-dihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

414.20422 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.21150 196.9
[M+Na]+ 437.19344 208.7
[M+NH4]+ 432.23804 210.8
[M+K]+ 453.16738 198.9
[M-H]- 413.19694 210.0
[M+Na-2H]- 435.17889 203.7
[M]+ 414.20367 204.2
[M]- 414.20477 204.2
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

patents stripe