CID 363410

Nsc628314

Structural Information

Molecular Formula
C22H24O4
SMILES
CCOC(=O)C1CC2=C3C(=CC=C4C3=C(CC(C4)C(=O)OCC)C=C2)C1
InChI
InChI=1S/C22H24O4/c1-3-25-21(23)17-9-13-5-7-15-11-18(22(24)26-4-2)12-16-8-6-14(10-17)19(13)20(15)16/h5-8,17-18H,3-4,9-12H2,1-2H3
InChIKey
JETDWSROFTXRBR-UHFFFAOYSA-N
Compound name
diethyl 1,2,3,6,7,8-hexahydropyrene-2,7-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.16745 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.17473 183.9
[M+Na]+ 375.15667 188.2
[M-H]- 351.16017 187.1
[M+NH4]+ 370.20127 199.9
[M+K]+ 391.13061 184.6
[M+H-H2O]+ 335.16471 175.5
[M+HCOO]- 397.16565 196.2
[M+CH3COO]- 411.18130 218.9
[M+Na-2H]- 373.14212 186.2
[M]+ 352.16690 186.4
[M]- 352.16800 186.4
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.