CID 111111

Betamethasone valeroacetate

Structural Information

Molecular Formula
C29H39FO7
SMILES
CCCCC(=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)C
InChI
InChI=1S/C29H39FO7/c1-6-7-8-25(35)37-29(24(34)16-36-18(3)31)17(2)13-22-21-10-9-19-14-20(32)11-12-26(19,4)28(21,30)23(33)15-27(22,29)5/h11-12,14,17,21-23,33H,6-10,13,15-16H2,1-5H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1
InChIKey
QSZKFXMOBKKROF-YCUXZELOSA-N
Compound name
[(8S,9R,10S,11S,13S,14S,16S,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] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

518.268 Da
Monoisotopic Mass

4.2
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

No literature data available for this compound.

Patent stripe

patents stripe