CID 11144140

19-oxo-desacetylcinobufagin

Structural Information

Molecular Formula
C24H30O6
SMILES
C[C@]12CC[C@H]3[C@H]([C@@]14[C@H](O4)[C@@H]([C@@H]2C5=COC(=O)C=C5)O)CC[C@H]6[C@@]3(CC[C@@H](C6)O)C=O
InChI
InChI=1S/C24H30O6/c1-22-8-7-16-17(4-3-14-10-15(26)6-9-23(14,16)12-25)24(22)21(30-24)20(28)19(22)13-2-5-18(27)29-11-13/h2,5,11-12,14-17,19-21,26,28H,3-4,6-10H2,1H3/t14-,15+,16+,17-,19+,20-,21-,22-,23-,24-/m1/s1
InChIKey
JNBBHUNHDKWCIR-DFJCLZAPSA-N
Compound name
(1R,2S,4R,5R,6R,7R,10S,11R,14S,16R)-5,14-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

0
Patents

414.20422 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.211496 192.5
[M+Na]+ 437.193438 200.6
[M-H]- 413.196944 200.8
[M+NH4]+ 432.238043 205.0
[M+K]+ 453.167378 198.8
[M+H-H2O]+ 397.201480 186.5
[M+HCOO]- 459.202421 196.1
[M+CH3COO]- 473.218071 200.5
[M+Na-2H]- 435.178886 195.0
[M]+ 414.20367142 193.7
[M]- 414.20476858 193.7
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.