CID 16091946

16-deacetoxy-7beta-hydroxyfusidic acid

Structural Information

Molecular Formula
C29H46O5
SMILES
C[C@@H]1[C@@H](CC[C@]2([C@H]1C[C@@H]([C@]3([C@H]2[C@@H](C[C@@H]\4[C@@]3(CC/C4=C(/CCC=C(C)C)\C(=O)O)C)O)C)O)C)O
InChI
InChI=1S/C29H46O5/c1-16(2)8-7-9-19(26(33)34)18-10-13-28(5)21(18)14-23(31)25-27(4)12-11-22(30)17(3)20(27)15-24(32)29(25,28)6/h8,17,20-25,30-32H,7,9-15H2,1-6H3,(H,33,34)/b19-18+/t17-,20-,21-,22+,23+,24-,25-,27-,28-,29-/m0/s1
InChIKey
VYHHOMDLVBXTJZ-QUMOXZQVSA-N
Compound name
(2E)-6-methyl-2-[(3R,4S,5S,7S,8S,9S,10S,11R,13S,14S)-3,7,11-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.33453 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.34181 218.4
[M+Na]+ 497.32375 220.4
[M-H]- 473.32725 216.0
[M+NH4]+ 492.36835 234.6
[M+K]+ 513.29769 214.1
[M+H-H2O]+ 457.33179 215.7
[M+HCOO]- 519.33273 215.9
[M+CH3COO]- 533.34838 235.4
[M+Na-2H]- 495.30920 210.6
[M]+ 474.33398 210.8
[M]- 474.33508 210.8
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

No patent data available for this compound.