CID 12305198

Arenobufagin

Structural Information

Molecular Formula
C24H32O6
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C(=O)[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O
InChI
InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,20+,22+,23+,24+/m1/s1
InChIKey
JGDCRWYOMWSTFC-AZGSIFHYSA-N
Compound name
5-[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

42
References

212
Patents

416.21988 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.22716 198.0
[M+Na]+ 439.20910 204.4
[M-H]- 415.21260 202.8
[M+NH4]+ 434.25370 215.6
[M+K]+ 455.18304 199.8
[M+H-H2O]+ 399.21714 191.5
[M+HCOO]- 461.21808 202.4
[M+CH3COO]- 475.23373 205.4
[M+Na-2H]- 437.19455 198.2
[M]+ 416.21933 193.0
[M]- 416.22043 193.0
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

patents stripe