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

1
Patents

370.178 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.18528 191.5
[M+Na]+ 393.16722 199.4
[M-H]- 369.17072 196.5
[M+NH4]+ 388.21182 205.3
[M+K]+ 409.14116 197.4
[M+H-H2O]+ 353.17526 186.0
[M+HCOO]- 415.17620 205.4
[M+CH3COO]- 429.19185 222.5
[M+Na-2H]- 391.15267 189.5
[M]+ 370.17745 199.5
[M]- 370.17855 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