CID 51487

Carbamic acid, ethyl-, diester with (2-butoxy-3-methoxyphenethyl)iminodiethanol, malonate, hydrate

Structural Information

Molecular Formula
C23H39N3O6
SMILES
CCCCOC1=C(C=CC=C1OC)CCN(CCOC(=O)NCC)CCOC(=O)NCC
InChI
InChI=1S/C23H39N3O6/c1-5-8-16-30-21-19(10-9-11-20(21)29-4)12-13-26(14-17-31-22(27)24-6-2)15-18-32-23(28)25-7-3/h9-11H,5-8,12-18H2,1-4H3,(H,24,27)(H,25,28)
InChIKey
CSZXHFYFPBCXHO-UHFFFAOYSA-N
Compound name
2-[2-(2-butoxy-3-methoxyphenyl)ethyl-[2-(ethylcarbamoyloxy)ethyl]amino]ethyl N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.28387 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.29115 213.6
[M+Na]+ 476.27309 218.1
[M+NH4]+ 471.31769 215.6
[M+K]+ 492.24703 213.6
[M-H]- 452.27659 213.3
[M+Na-2H]- 474.25854 213.8
[M]+ 453.28332 213.4
[M]- 453.28442 213.4
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.