CID 107409

3545-59-3

Structural Information

Molecular Formula
C30H42O6
SMILES
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC5CCCC5)O
InChI
InChI=1S/C30H42O6/c1-18-14-21-22-11-13-30(35,25(33)17-36-26(34)9-8-19-6-4-5-7-19)29(22,3)16-24(32)27(21)28(2)12-10-20(31)15-23(18)28/h10,12,15,18-19,21-22,24,27,32,35H,4-9,11,13-14,16-17H2,1-3H3/t18-,21-,22-,24-,27+,28-,29-,30-/m0/s1
InChIKey
SVZRBMJEINPFCK-HVBFQCNSSA-N
Compound name
[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.29813 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.305406 223.7
[M+Na]+ 521.287348 226.0
[M-H]- 497.290854 227.5
[M+NH4]+ 516.331953 241.0
[M+K]+ 537.261288 220.3
[M+H-H2O]+ 481.295390 218.6
[M+HCOO]- 543.296331 227.3
[M+CH3COO]- 557.311981 238.6
[M+Na-2H]- 519.272796 216.9
[M]+ 498.29758142 219.7
[M]- 498.29867858 219.7
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.