CID 3086167

Amebucort

Structural Information

Molecular Formula
C28H40O7
SMILES
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C)O)C)C(=O)COC(=O)C
InChI
InChI=1S/C28H40O7/c1-6-7-24(33)35-28(23(32)15-34-17(3)29)11-9-20-19-12-16(2)21-13-18(30)8-10-26(21,4)25(19)22(31)14-27(20,28)5/h13,16,19-20,22,25,31H,6-12,14-15H2,1-5H3/t16-,19-,20-,22-,25+,26-,27-,28-/m0/s1
InChIKey
QRRVOCXLQYLNEC-PPJDWOAVSA-N
Compound name
[(6S,8S,9S,10R,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

181
Patents

488.2774 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.28468 215.3
[M+Na]+ 511.26662 218.6
[M-H]- 487.27012 217.1
[M+NH4]+ 506.31122 232.3
[M+K]+ 527.24056 215.4
[M+H-H2O]+ 471.27466 210.8
[M+HCOO]- 533.27560 219.6
[M+CH3COO]- 547.29125 240.4
[M+Na-2H]- 509.25207 211.3
[M]+ 488.27685 215.7
[M]- 488.27795 215.7
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.