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

literature stripe

Patent stripe

patents stripe