CID 21155604

11-keto fusidic acid

Structural Information

Molecular Formula
C31H46O6
SMILES
C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)C(=O)C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)C
InChI
InChI=1S/C31H46O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-23,25,27,33H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,25-,27-,29-,30-,31-/m0/s1
InChIKey
RLYFYROONDDGHK-DMLPZSAWSA-N
Compound name
(2Z)-2-[(3R,4S,5S,8S,9S,10S,13R,14S,16S)-16-acetyloxy-3-hydroxy-4,8,10,14-tetramethyl-11-oxo-1,2,3,4,5,6,7,9,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

514.32947 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.33675 223.1
[M+Na]+ 537.31869 225.0
[M-H]- 513.32219 222.9
[M+NH4]+ 532.36329 238.6
[M+K]+ 553.29263 220.1
[M+H-H2O]+ 497.32673 220.1
[M+HCOO]- 559.32767 222.5
[M+CH3COO]- 573.34332 246.3
[M+Na-2H]- 535.30414 214.9
[M]+ 514.32892 219.0
[M]- 514.33002 219.0
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