CID 15513543

19-hydroxydesacetylcinobufagin

Structural Information

Molecular Formula
C24H32O6
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)CO
InChI
InChI=1S/C24H32O6/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/h2,5,11,14-17,19-21,25-26,28H,3-4,6-10,12H2,1H3/t14-,15+,16+,17-,19+,20-,21-,22-,23-,24-/m1/s1
InChIKey
XDCJWJYMHNAEQH-DFJCLZAPSA-N
Compound name
5-[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16R)-5,14-dihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.21988 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.22716 192.2
[M+Na]+ 439.20910 199.7
[M-H]- 415.21260 199.1
[M+NH4]+ 434.25370 204.1
[M+K]+ 455.18304 197.7
[M+H-H2O]+ 399.21714 186.5
[M+HCOO]- 461.21808 194.2
[M+CH3COO]- 475.23373 199.6
[M+Na-2H]- 437.19455 194.6
[M]+ 416.21933 192.6
[M]- 416.22043 192.6
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.