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]+ 447.237716 204.7
[M+Na]+ 469.219658 210.0
[M-H]- 445.223164 206.4
[M+NH4]+ 464.264263 223.1
[M+K]+ 485.193598 206.5
[M+H-H2O]+ 429.227700 200.2
[M+HCOO]- 491.228641 211.0
[M+CH3COO]- 505.244291 229.1
[M+Na-2H]- 467.205106 203.6
[M]+ 446.22989142 205.3
[M]- 446.23098858 205.3
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.