CID 3485889

116279-89-1

Structural Information

Molecular Formula
C22H22O4
SMILES
CCOC(=O)C1(CC2C3=CC=CC=C3C1C4=CC=CC=C24)C(=O)OCC
InChI
InChI=1S/C22H22O4/c1-3-25-20(23)22(21(24)26-4-2)13-18-14-9-5-7-11-16(14)19(22)17-12-8-6-10-15(17)18/h5-12,18-19H,3-4,13H2,1-2H3
InChIKey
YWOSXUDEAJOMAE-UHFFFAOYSA-N
Compound name
diethyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

350.1518 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15908 182.5
[M+Na]+ 373.14102 186.5
[M-H]- 349.14452 184.0
[M+NH4]+ 368.18562 201.5
[M+K]+ 389.11496 183.0
[M+H-H2O]+ 333.14906 173.3
[M+HCOO]- 395.15000 192.9
[M+CH3COO]- 409.16565 190.9
[M+Na-2H]- 371.12647 189.4
[M]+ 350.15125 188.1
[M]- 350.15235 188.1
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