CID 3099034

1,1'-hexamethylenebis(3-(3-pyridylmethyl)urea)

Structural Information

Molecular Formula
C20H28N6O2
SMILES
C1=CC(=CN=C1)CNC(=O)NCCCCCCNC(=O)NCC2=CN=CC=C2
InChI
InChI=1S/C20H28N6O2/c27-19(25-15-17-7-5-9-21-13-17)23-11-3-1-2-4-12-24-20(28)26-16-18-8-6-10-22-14-18/h5-10,13-14H,1-4,11-12,15-16H2,(H2,23,25,27)(H2,24,26,28)
InChIKey
MHRZYVYAAMLZJC-UHFFFAOYSA-N
Compound name
1-(pyridin-3-ylmethyl)-3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

384.2274 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.23468 190.4
[M+Na]+ 407.21662 190.8
[M-H]- 383.22012 192.8
[M+NH4]+ 402.26122 197.2
[M+K]+ 423.19056 186.4
[M+H-H2O]+ 367.22466 178.5
[M+HCOO]- 429.22560 213.1
[M+CH3COO]- 443.24125 227.3
[M+Na-2H]- 405.20207 195.9
[M]+ 384.22685 189.5
[M]- 384.22795 189.5
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.