CID 204810

Pseudobufarenogin

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

4
References

24
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

No literature data available for this compound.

Patent stripe

patents stripe