CID 113155

Dimethyl 5-(octadecylamino)-1,3-benzenedicarboxylate

Structural Information

Molecular Formula
C28H47NO4
SMILES
CCCCCCCCCCCCCCCCCCNC1=CC(=CC(=C1)C(=O)OC)C(=O)OC
InChI
InChI=1S/C28H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-26-22-24(27(30)32-2)21-25(23-26)28(31)33-3/h21-23,29H,4-20H2,1-3H3
InChIKey
MSEHBOQBRYAONO-UHFFFAOYSA-N
Compound name
dimethyl 5-(octadecylamino)benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

461.3505 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.35778 224.2
[M+Na]+ 484.33972 224.2
[M-H]- 460.34322 224.8
[M+NH4]+ 479.38432 232.5
[M+K]+ 500.31366 219.9
[M+H-H2O]+ 444.34776 214.4
[M+HCOO]- 506.34870 242.5
[M+CH3COO]- 520.36435 241.8
[M+Na-2H]- 482.32517 218.9
[M]+ 461.34995 233.9
[M]- 461.35105 233.9
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