CID 159273

18843-27-1

Structural Information

Molecular Formula
C25H34O7
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)COC(=O)CCC(=O)O)C)O
InChI
InChI=1S/C25H34O7/c1-24-10-9-15(26)11-14(24)3-4-16-17-5-6-18(25(17,2)12-19(27)23(16)24)20(28)13-32-22(31)8-7-21(29)30/h11,16-19,23,27H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18+,19-,23+,24-,25-/m0/s1
InChIKey
KEECMXYFGNWLEA-BIGDRKAKSA-N
Compound name
4-[2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

26
Patents

446.23044 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.23772 205.5
[M+Na]+ 469.21966 207.5
[M-H]- 445.22316 206.0
[M+NH4]+ 464.26426 221.1
[M+K]+ 485.19360 203.9
[M+H-H2O]+ 429.22770 200.7
[M+HCOO]- 491.22864 209.5
[M+CH3COO]- 505.24429 229.5
[M+Na-2H]- 467.20511 201.5
[M]+ 446.22989 202.3
[M]- 446.23099 202.3
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.