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
1
Annotation Hits

0
References

3
Patents

416.21988 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.227156 198.0
[M+Na]+ 439.209098 204.4
[M-H]- 415.212604 202.8
[M+NH4]+ 434.253703 215.6
[M+K]+ 455.183038 199.8
[M+H-H2O]+ 399.217140 191.5
[M+HCOO]- 461.218081 202.4
[M+CH3COO]- 475.233731 205.4
[M+Na-2H]- 437.194546 198.2
[M]+ 416.21933142 193.0
[M]- 416.22042858 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