CID 1726542

Heptyl 2-(1-naphthyl)-1,3-dioxo-5-isoindolinecarboxylate

Structural Information

Molecular Formula
C26H25NO4
SMILES
CCCCCCCOC(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C26H25NO4/c1-2-3-4-5-8-16-31-26(30)19-14-15-21-22(17-19)25(29)27(24(21)28)23-13-9-11-18-10-6-7-12-20(18)23/h6-7,9-15,17H,2-5,8,16H2,1H3
InChIKey
WRERGFFNWISAIW-UHFFFAOYSA-N
Compound name
heptyl 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.17834 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.18562 203.2
[M+Na]+ 438.16756 210.3
[M-H]- 414.17106 209.9
[M+NH4]+ 433.21216 215.8
[M+K]+ 454.14150 204.0
[M+H-H2O]+ 398.17560 193.5
[M+HCOO]- 460.17654 220.9
[M+CH3COO]- 474.19219 228.0
[M+Na-2H]- 436.15301 202.3
[M]+ 415.17779 208.1
[M]- 415.17889 208.1
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

No patent data available for this compound.