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
2
Annotation Hits

6
References

28
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 190.2
[M+Na]+ 423.21420 198.3
[M-H]- 399.21770 198.5
[M+NH4]+ 418.25880 203.5
[M+K]+ 439.18814 196.4
[M+H-H2O]+ 383.22224 184.0
[M+HCOO]- 445.22318 193.6
[M+CH3COO]- 459.23883 198.4
[M+Na-2H]- 421.19965 192.3
[M]+ 400.22443 190.5
[M]- 400.22553 190.5
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