CID 155818803

Fumigatonoid a

Structural Information

Molecular Formula
C26H38O9
SMILES
C[C@H]1CC[C@@H]2[C@@]3([C@]14C[C@@]5([C@H]([C@@H](C(=O)[C@@]([C@@]5(O4)OOC3)(C)O)C(=O)OC)C)C)CCC(=O)OC2(C)C
InChI
InChI=1S/C26H38O9/c1-14-8-9-16-21(3,4)33-17(27)10-11-24(16)13-32-35-26-22(5,12-25(14,24)34-26)15(2)18(20(29)31-7)19(28)23(26,6)30/h14-16,18,30H,8-13H2,1-7H3/t14-,15-,16-,18-,22+,23+,24+,25-,26-/m0/s1
InChIKey
FKVSHWDGJOLCOC-QLDZKYQNSA-N
Compound name
methyl (1S,5S,11R,14S,15S,17R,18S,19S,21R)-21-hydroxy-10,10,14,17,18,21-hexamethyl-8,20-dioxo-2,3,9,22-tetraoxapentacyclo[13.6.1.01,17.05,11.05,15]docosane-19-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.2516 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.25888 197.7
[M+Na]+ 517.24082 205.4
[M-H]- 493.24432 206.3
[M+NH4]+ 512.28542 212.0
[M+K]+ 533.21476 203.1
[M+H-H2O]+ 477.24886 193.2
[M+HCOO]- 539.24980 198.5
[M+CH3COO]- 553.26545 204.2
[M+Na-2H]- 515.22627 201.1
[M]+ 494.25105 197.5
[M]- 494.25215 197.5
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.