CID 656777

Dexamethasone acefurate

Structural Information

Molecular Formula
C29H33FO8
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)OC(=O)C5=CC=CO5)C)O)F)C
InChI
InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23+,26+,27+,28+,29+/m1/s1
InChIKey
DDIWRLSEGOVQQD-BJRLRHTOSA-N
Compound name
[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

328
Patents

528.21594 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.22322 220.3
[M+Na]+ 551.20516 226.5
[M-H]- 527.20866 226.3
[M+NH4]+ 546.24976 237.6
[M+K]+ 567.17910 224.1
[M+H-H2O]+ 511.21320 215.2
[M+HCOO]- 573.21414 226.3
[M+CH3COO]- 587.22979 243.7
[M+Na-2H]- 549.19061 218.0
[M]+ 528.21539 222.7
[M]- 528.21649 222.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe