CID 34019

Carbamic acid, butyl-, diester with (3-methoxy-2-propoxyphenethyl)iminodiethanol, maleate

Structural Information

Molecular Formula
C26H45N3O6
SMILES
CCCCNC(=O)OCCN(CCC1=C(C(=CC=C1)OC)OCCC)CCOC(=O)NCCCC
InChI
InChI=1S/C26H45N3O6/c1-5-8-14-27-25(30)34-20-17-29(18-21-35-26(31)28-15-9-6-2)16-13-22-11-10-12-23(32-4)24(22)33-19-7-3/h10-12H,5-9,13-21H2,1-4H3,(H,27,30)(H,28,31)
InChIKey
JQPMTFFVLPKXFA-UHFFFAOYSA-N
Compound name
2-[2-(butylcarbamoyloxy)ethyl-[2-(3-methoxy-2-propoxyphenyl)ethyl]amino]ethyl N-butylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.33084 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.33812 226.8
[M+Na]+ 518.32006 225.6
[M-H]- 494.32356 229.1
[M+NH4]+ 513.36466 240.3
[M+K]+ 534.29400 225.0
[M+H-H2O]+ 478.32810 215.8
[M+HCOO]- 540.32904 243.9
[M+CH3COO]- 554.34469 252.3
[M+Na-2H]- 516.30551 223.2
[M]+ 495.33029 237.9
[M]- 495.33139 237.9
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.