CID 13064946

3517-51-9

Structural Information

Molecular Formula
C27H36O8
SMILES
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)C)C)OC(=O)C
InChI
InChI=1S/C27H36O8/c1-15(28)33-14-23(32)27(35-17(3)30)11-9-21-20-7-6-18-12-19(31)8-10-25(18,4)24(20)22(34-16(2)29)13-26(21,27)5/h12,20-22,24H,6-11,13-14H2,1-5H3/t20-,21-,22-,24+,25-,26-,27-/m0/s1
InChIKey
RDTYFNDRVBLKAX-GVVWVFJASA-N
Compound name
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-diacetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

488.24103 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.24831 212.4
[M+Na]+ 511.23025 216.4
[M+NH4]+ 506.27485 220.4
[M+K]+ 527.20419 210.0
[M-H]- 487.23375 210.1
[M+Na-2H]- 509.21570 211.7
[M]+ 488.24048 212.1
[M]- 488.24158 212.1
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