CID 33966

Carbamic acid, butyl-, diester with phenethyliminodiethanol, hydrochloride

Structural Information

Molecular Formula
C22H37N3O4
SMILES
CCCCNC(=O)OCCN(CCC1=CC=CC=C1)CCOC(=O)NCCCC
InChI
InChI=1S/C22H37N3O4/c1-3-5-13-23-21(26)28-18-16-25(15-12-20-10-8-7-9-11-20)17-19-29-22(27)24-14-6-4-2/h7-11H,3-6,12-19H2,1-2H3,(H,23,26)(H,24,27)
InChIKey
TXWILRQGNXXVDF-UHFFFAOYSA-N
Compound name
2-[2-(butylcarbamoyloxy)ethyl-(2-phenylethyl)amino]ethyl N-butylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.2784 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.28568 205.0
[M+Na]+ 430.26762 204.2
[M-H]- 406.27112 207.5
[M+NH4]+ 425.31222 214.9
[M+K]+ 446.24156 202.8
[M+H-H2O]+ 390.27566 194.8
[M+HCOO]- 452.27660 228.0
[M+CH3COO]- 466.29225 234.1
[M+Na-2H]- 428.25307 204.3
[M]+ 407.27785 211.2
[M]- 407.27895 211.2
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.