CID 177843002

27239-22-1

Structural Information

Molecular Formula
C21H20O9
SMILES
COC(=O)C1=CC=C(C=C1)C(=O)OCCOC(=O)C2=CC=C(C=C2)C(=O)OCCO
InChI
InChI=1S/C21H20O9/c1-27-18(23)14-2-4-16(5-3-14)20(25)29-12-13-30-21(26)17-8-6-15(7-9-17)19(24)28-11-10-22/h2-9,22H,10-13H2,1H3
InChIKey
MYMYVNRHLQOWPZ-UHFFFAOYSA-N
Compound name
4-O-[2-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.11072 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.117996 192.5
[M+Na]+ 439.099938 196.2
[M-H]- 415.103444 197.2
[M+NH4]+ 434.144543 201.0
[M+K]+ 455.073878 196.1
[M+H-H2O]+ 399.107980 183.3
[M+HCOO]- 461.108921 211.5
[M+CH3COO]- 475.124571 219.6
[M+Na-2H]- 437.085386 191.2
[M]+ 416.11017142 200.2
[M]- 416.11126858 200.2
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

No patent data available for this compound.