CID 3059182

Brn 5643486

Structural Information

Molecular Formula
C21H29N3O5
SMILES
CNC(=O)NC1=CC=CC=C1OCC(CNCCC2=CC(=C(C=C2)OC)OC)O
InChI
InChI=1S/C21H29N3O5/c1-22-21(26)24-17-6-4-5-7-18(17)29-14-16(25)13-23-11-10-15-8-9-19(27-2)20(12-15)28-3/h4-9,12,16,23,25H,10-11,13-14H2,1-3H3,(H2,22,24,26)
InChIKey
YSWIEXDYOFABKH-UHFFFAOYSA-N
Compound name
1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-3-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.21072 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.21800 196.4
[M+Na]+ 426.19994 198.5
[M-H]- 402.20344 200.9
[M+NH4]+ 421.24454 205.2
[M+K]+ 442.17388 196.4
[M+H-H2O]+ 386.20798 186.3
[M+HCOO]- 448.20892 219.0
[M+CH3COO]- 462.22457 229.8
[M+Na-2H]- 424.18539 197.3
[M]+ 403.21017 199.9
[M]- 403.21127 199.9
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.