CID 45782885

Compound np-015665

Structural Information

Molecular Formula
C22H26O7
SMILES
CCCC1=CC2=C(CO1)C(=O)C(C(C2)O)(C)OC(=O)C3=C(C=C(C=C3C)OC)O
InChI
InChI=1S/C22H26O7/c1-5-6-14-8-13-9-18(24)22(3,20(25)16(13)11-28-14)29-21(26)19-12(2)7-15(27-4)10-17(19)23/h7-8,10,18,23-24H,5-6,9,11H2,1-4H3
InChIKey
MXJRGHQPKCPBAN-UHFFFAOYSA-N
Compound name
(6-hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-7-yl) 2-hydroxy-4-methoxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

402.16785 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.175126 193.1
[M+Na]+ 425.157068 200.4
[M-H]- 401.160574 198.9
[M+NH4]+ 420.201673 204.8
[M+K]+ 441.131008 199.1
[M+H-H2O]+ 385.165110 185.6
[M+HCOO]- 447.166051 206.6
[M+CH3COO]- 461.181701 222.4
[M+Na-2H]- 423.142516 193.2
[M]+ 402.16730142 197.8
[M]- 402.16839858 197.8
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.