CID 209553

1-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)urea

Structural Information

Molecular Formula
C21H27N3O4
SMILES
COC1=CC(=CC(=C1OC)OC)NC(=O)NC2CCN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C21H27N3O4/c1-26-18-11-17(12-19(27-2)20(18)28-3)23-21(25)22-16-9-10-24(14-16)13-15-7-5-4-6-8-15/h4-8,11-12,16H,9-10,13-14H2,1-3H3,(H2,22,23,25)
InChIKey
NDKOBCHIVYWHHD-UHFFFAOYSA-N
Compound name
1-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.20016 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.20744 191.4
[M+Na]+ 408.18938 195.3
[M-H]- 384.19288 199.6
[M+NH4]+ 403.23398 202.5
[M+K]+ 424.16332 192.3
[M+H-H2O]+ 368.19742 181.2
[M+HCOO]- 430.19836 213.4
[M+CH3COO]- 444.21401 223.9
[M+Na-2H]- 406.17483 191.1
[M]+ 385.19961 193.1
[M]- 385.20071 193.1
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.