CID 49368

67114-23-2

Structural Information

Molecular Formula
C27H37NO7
SMILES
CCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCC2=CC=C(C=C2)C(=O)OCC
InChI
InChI=1S/C27H37NO7/c1-6-28(16-14-20-10-12-21(13-11-20)26(29)34-7-2)15-8-9-17-35-27(30)22-18-23(31-3)25(33-5)24(19-22)32-4/h10-13,18-19H,6-9,14-17H2,1-5H3
InChIKey
DNABOXHEQOCGIJ-UHFFFAOYSA-N
Compound name
4-[2-(4-ethoxycarbonylphenyl)ethyl-ethylamino]butyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.257 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.26428 221.0
[M+Na]+ 510.24622 223.6
[M-H]- 486.24972 227.7
[M+NH4]+ 505.29082 228.4
[M+K]+ 526.22016 223.2
[M+H-H2O]+ 470.25426 210.0
[M+HCOO]- 532.25520 241.9
[M+CH3COO]- 546.27085 246.6
[M+Na-2H]- 508.23167 217.1
[M]+ 487.25645 233.7
[M]- 487.25755 233.7
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.