CID 3000226

Fusidic acid

Structural Information

Molecular Formula
C31H48O6
SMILES
C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)O)C
InChI
InChI=1S/C31H48O6/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/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1
InChIKey
IECPWNUMDGFDKC-MZJAQBGESA-N
Compound name
(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2311
References

70564
Patents

516.3451 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.352376 225.8
[M+Na]+ 539.334318 227.0
[M-H]- 515.337824 224.1
[M+NH4]+ 534.378923 240.6
[M+K]+ 555.308258 222.1
[M+H-H2O]+ 499.342360 223.0
[M+HCOO]- 561.343301 223.4
[M+CH3COO]- 575.358951 245.0
[M+Na-2H]- 537.319766 217.0
[M]+ 516.34455142 220.6
[M]- 516.34564858 220.6
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