CID 68868

Domoprednate

Structural Information

Molecular Formula
C26H36O5
SMILES
CCCC(=O)O[C@@]1(CCC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)C
InChI
InChI=1S/C26H36O5/c1-5-7-22(30)31-26(16(2)27)12-6-8-20-19-10-9-17-14-18(28)11-13-24(17,3)23(19)21(29)15-25(20,26)4/h11,13-14,19-21,23,29H,5-10,12,15H2,1-4H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1
InChIKey
IYBYNRHXGXDDDS-VRRJBYJJSA-N
Compound name
[(1R,4aS,4bS,10aR,10bS,11S,12aS)-1-acetyl-11-hydroxy-10a,12a-dimethyl-8-oxo-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

390
Patents

428.2563 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.26358 204.8
[M+Na]+ 451.24552 212.9
[M+NH4]+ 446.29012 215.6
[M+K]+ 467.21946 201.3
[M-H]- 427.24902 205.7
[M+Na-2H]- 449.23097 207.1
[M]+ 428.25575 206.4
[M]- 428.25685 206.4
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