CID 11113088

56650-38-5

Structural Information

Molecular Formula
C25H34O7
SMILES
CCOC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C)O
InChI
InChI=1S/C25H34O7/c1-5-31-22(29)32-13-20(28)25(30)14(2)10-18-17-7-6-15-11-16(26)8-9-23(15,3)21(17)19(27)12-24(18,25)4/h8-9,11,14,17-19,21,27,30H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19+,21+,23-,24-,25-/m0/s1
InChIKey
YGYGEEPEJZHFOJ-AEIBPBJZSA-N
Compound name
[2-[(8S,9S,10R,11R,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.23044 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.23772 204.5
[M+Na]+ 469.21966 210.5
[M+NH4]+ 464.26426 213.7
[M+K]+ 485.19360 202.8
[M-H]- 445.22316 203.1
[M+Na-2H]- 467.20511 204.8
[M]+ 446.22989 204.9
[M]- 446.23099 204.9
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.