CID 33950

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

Structural Information

Molecular Formula
C27H47N3O6
SMILES
CCCCNC(=O)OCCN(CCC1=C(C(=CC=C1)OC)OCCCC)CCOC(=O)NCCCC
InChI
InChI=1S/C27H47N3O6/c1-5-8-15-28-26(31)35-21-18-30(19-22-36-27(32)29-16-9-6-2)17-14-23-12-11-13-24(33-4)25(23)34-20-10-7-3/h11-13H,5-10,14-22H2,1-4H3,(H,28,31)(H,29,32)
InChIKey
DYVNDCKDXBIYPR-UHFFFAOYSA-N
Compound name
2-[2-(2-butoxy-3-methoxyphenyl)ethyl-[2-(butylcarbamoyloxy)ethyl]amino]ethyl N-butylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.3465 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.35378 231.1
[M+Na]+ 532.33572 229.4
[M-H]- 508.33922 233.2
[M+NH4]+ 527.38032 243.8
[M+K]+ 548.30966 228.7
[M+H-H2O]+ 492.34376 219.9
[M+HCOO]- 554.34470 247.0
[M+CH3COO]- 568.36035 255.2
[M+Na-2H]- 530.32117 227.0
[M]+ 509.34595 242.6
[M]- 509.34705 242.6
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.