CID 5466370

Nsc686757

Structural Information

Molecular Formula
C22H26O5
SMILES
CCC1C2=CC(=O)OC3=C(C(=C(C(=C23)O1)CC=C(C)C)O)C(=O)C(C)CC
InChI
InChI=1S/C22H26O5/c1-6-12(5)19(24)18-20(25)13(9-8-11(3)4)21-17-14(15(7-2)26-21)10-16(23)27-22(17)18/h8,10,12,15,25H,6-7,9H2,1-5H3
InChIKey
UIUQJKPWTIMLDM-UHFFFAOYSA-N
Compound name
3-ethyl-10-hydroxy-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.178 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.185276 191.5
[M+Na]+ 393.167218 199.4
[M-H]- 369.170724 196.5
[M+NH4]+ 388.211823 205.3
[M+K]+ 409.141158 197.4
[M+H-H2O]+ 353.175260 186.0
[M+HCOO]- 415.176201 205.4
[M+CH3COO]- 429.191851 222.5
[M+Na-2H]- 391.152666 189.5
[M]+ 370.17745142 199.5
[M]- 370.17854858 199.5
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

patents stripe