CID 19937

Deacetylcinobufagin

Structural Information

Molecular Formula
C24H32O5
SMILES
C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@]35[C@H](O5)[C@@H]([C@@H]4C6=COC(=O)C=C6)O)C)O
InChI
InChI=1S/C24H32O5/c1-22-9-7-15(25)11-14(22)4-5-17-16(22)8-10-23(2)19(13-3-6-18(26)28-12-13)20(27)21-24(17,23)29-21/h3,6,12,14-17,19-21,25,27H,4-5,7-11H2,1-2H3/t14-,15+,16?,17?,19+,20-,21-,22+,23-,24-/m1/s1
InChIKey
IXZHDDUFQVXHIL-MBMNNJAJSA-N
Compound name
5-[(2S,4R,5R,6R,7R,11S,14S,16R)-5,14-dihydroxy-7,11-dimethyl-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

0
References

0
Patents

400.22498 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.23226 194.4
[M+Na]+ 423.21420 207.0
[M+NH4]+ 418.25880 207.9
[M+K]+ 439.18814 198.4
[M-H]- 399.21770 208.3
[M+Na-2H]- 421.19965 200.1
[M]+ 400.22443 201.9
[M]- 400.22553 201.9
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.