CID 16923

Methylprednisolone hemisuccinate

Structural Information

Molecular Formula
C26H34O8
SMILES
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)O)O
InChI
InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1
InChIKey
IMBXEJJVJRTNOW-XYMSELFBSA-N
Compound name
4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

772
References

94519
Patents

474.22537 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.23265 209.6
[M+Na]+ 497.21459 213.6
[M-H]- 473.21809 209.5
[M+NH4]+ 492.25919 225.7
[M+K]+ 513.18853 210.3
[M+H-H2O]+ 457.22263 205.9
[M+HCOO]- 519.22357 213.2
[M+CH3COO]- 533.23922 233.4
[M+Na-2H]- 495.20004 207.3
[M]+ 474.22482 209.2
[M]- 474.22592 209.2
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