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 213.8
[M+Na]+ 476.27309 213.9
[M-H]- 452.27659 216.7
[M+NH4]+ 471.31769 222.2
[M+K]+ 492.24703 214.0
[M+H-H2O]+ 436.28113 203.4
[M+HCOO]- 498.28207 236.7
[M+CH3COO]- 512.29772 243.7
[M+Na-2H]- 474.25854 211.6
[M]+ 453.28332 223.9
[M]- 453.28442 223.9
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

No patent data available for this compound.