CID 127256182

9,11-anhydro fusidic acid

Structural Information

Molecular Formula
C31H46O5
SMILES
C[C@H]1[C@@H]2CC[C@]3(C(=CC[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)[C@]2(CC[C@H]1O)C)C
InChI
InChI=1S/C31H46O5/c1-18(2)9-8-10-21(28(34)35)27-23-11-12-26-29(5)15-14-24(33)19(3)22(29)13-16-30(26,6)31(23,7)17-25(27)36-20(4)32/h9,12,19,22-25,33H,8,10-11,13-17H2,1-7H3,(H,34,35)/b27-21-/t19-,22-,23-,24+,25-,29-,30-,31-/m0/s1
InChIKey
XLGDRQJDRPAHDF-KRMCRKKPSA-N
Compound name
(2Z)-2-[(3R,4S,5S,8R,10S,13R,14S,16S)-16-acetyloxy-3-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.33453 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.34181 223.4
[M+Na]+ 521.32375 225.3
[M-H]- 497.32725 223.4
[M+NH4]+ 516.36835 239.5
[M+K]+ 537.29769 219.9
[M+H-H2O]+ 481.33179 219.4
[M+HCOO]- 543.33273 223.9
[M+CH3COO]- 557.34838 242.8
[M+Na-2H]- 519.30920 215.6
[M]+ 498.33398 219.3
[M]- 498.33508 219.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.