CID 155818804

Fumigatonoid b

Structural Information

Molecular Formula
C25H36O8
SMILES
C[C@H]1CC[C@@H]2[C@@]3([C@]14C[C@@]5([C@H]([C@@H]6[C@@H]([C@]([C@@]5(O4)OOC3)(OC6=O)C)O)C)C)CCC(=O)OC2(C)C
InChI
InChI=1S/C25H36O8/c1-13-7-8-15-20(3,4)30-16(26)9-10-23(15)12-29-33-25-21(5,11-24(13,23)32-25)14(2)17-18(27)22(25,6)31-19(17)28/h13-15,17-18,27H,7-12H2,1-6H3/t13-,14-,15-,17+,18-,21+,22+,23+,24-,25-/m0/s1
InChIKey
YEXJTWSPGCSJNA-WYVMSHAGSA-N
Compound name
(1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.24103 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.24831 191.8
[M+Na]+ 487.23025 201.4
[M-H]- 463.23375 200.8
[M+NH4]+ 482.27485 208.4
[M+K]+ 503.20419 194.4
[M+H-H2O]+ 447.23829 187.8
[M+HCOO]- 509.23923 191.6
[M+CH3COO]- 523.25488 198.8
[M+Na-2H]- 485.21570 195.1
[M]+ 464.24048 191.4
[M]- 464.24158 191.4
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.