CID 502058

5,7-bis(pivaloyloxy)-4-propylcoumarin

Structural Information

Molecular Formula
C22H28O6
SMILES
CCCC1=CC(=O)OC2=C1C(=CC(=C2)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChI
InChI=1S/C22H28O6/c1-8-9-13-10-17(23)27-15-11-14(26-19(24)21(2,3)4)12-16(18(13)15)28-20(25)22(5,6)7/h10-12H,8-9H2,1-7H3
InChIKey
DINFQTOHVPSOPQ-UHFFFAOYSA-N
Compound name
[5-(2,2-dimethylpropanoyloxy)-2-oxo-4-propylchromen-7-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

388.1886 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.19588 190.3
[M+Na]+ 411.17782 198.0
[M-H]- 387.18132 195.9
[M+NH4]+ 406.22242 202.5
[M+K]+ 427.15176 197.9
[M+H-H2O]+ 371.18586 184.0
[M+HCOO]- 433.18680 206.1
[M+CH3COO]- 447.20245 222.9
[M+Na-2H]- 409.16327 193.7
[M]+ 388.18805 200.0
[M]- 388.18915 200.0
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