CID 111080

Betamethasone acibutate

Structural Information

Molecular Formula
C28H37FO7
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)C(C)C)C)O)F)C
InChI
InChI=1S/C28H37FO7/c1-15(2)24(34)36-28(23(33)14-35-17(4)30)16(3)11-21-20-8-7-18-12-19(31)9-10-25(18,5)27(20,29)22(32)13-26(21,28)6/h9-10,12,15-16,20-22,32H,7-8,11,13-14H2,1-6H3/t16-,20-,21-,22-,25-,26-,27-,28-/m0/s1
InChIKey
KGNVBESWWSSQAN-QEVRMTOFSA-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] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

36
Patents

504.25232 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.25960 214.9
[M+Na]+ 527.24154 220.3
[M-H]- 503.24504 216.2
[M+NH4]+ 522.28614 233.3
[M+K]+ 543.21548 217.6
[M+H-H2O]+ 487.24958 210.5
[M+HCOO]- 549.25052 218.8
[M+CH3COO]- 563.26617 243.0
[M+Na-2H]- 525.22699 212.0
[M]+ 504.25177 216.0
[M]- 504.25287 216.0
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