CID 71470

Betamethasone butyrate propionate

Structural Information

Molecular Formula
C29H39FO7
SMILES
CCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)COC(=O)CC
InChI
InChI=1S/C29H39FO7/c1-6-8-25(35)37-29(23(33)16-36-24(34)7-2)17(3)13-21-20-10-9-18-14-19(31)11-12-26(18,4)28(20,30)22(32)15-27(21,29)5/h11-12,14,17,20-22,32H,6-10,13,15-16H2,1-5H3/t17-,20-,21-,22-,26-,27-,28-,29-/m0/s1
InChIKey
VXOWJCTXWVWLLC-REGDIAEZSA-N
Compound name
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

17
References

1929
Patents

518.268 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.27528 220.2
[M+Na]+ 541.25722 225.4
[M-H]- 517.26072 221.2
[M+NH4]+ 536.30182 238.0
[M+K]+ 557.23116 221.7
[M+H-H2O]+ 501.26526 214.9
[M+HCOO]- 563.26620 224.6
[M+CH3COO]- 577.28185 244.8
[M+Na-2H]- 539.24267 217.6
[M]+ 518.26745 222.0
[M]- 518.26855 222.0
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