CID 3009420

Integrasone

Structural Information

Molecular Formula
C14H20O5
SMILES
CCCCCC[C@@H]1C2=C([C@H]([C@@H]3[C@H]([C@@H]2O)O3)O)C(=O)O1
InChI
InChI=1S/C14H20O5/c1-2-3-4-5-6-7-8-9(14(17)18-7)11(16)13-12(19-13)10(8)15/h7,10-13,15-16H,2-6H2,1H3/t7-,10-,11-,12+,13-/m1/s1
InChIKey
OHAVJEXAZZCXML-KDRYVUTISA-N
Compound name
(1aR,2R,5R,6R,6aS)-5-hexyl-2,6-dihydroxy-2,5,6,6a-tetrahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

68
Patents

268.13107 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13835 158.8
[M+Na]+ 291.12029 169.1
[M-H]- 267.12379 163.8
[M+NH4]+ 286.16489 171.4
[M+K]+ 307.09423 165.9
[M+H-H2O]+ 251.12833 154.3
[M+HCOO]- 313.12927 173.2
[M+CH3COO]- 327.14492 198.7
[M+Na-2H]- 289.10574 162.1
[M]+ 268.13052 165.9
[M]- 268.13162 165.9
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