CID 3013153

Chembl389953

Structural Information

Molecular Formula
C30H42N4O9
SMILES
CCN(CC)C(=O)NCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C30H42N4O9/c1-9-32(10-2)30(37)31-17-21-18-33(28(35)19-13-22(38-3)26(42-7)23(14-19)39-4)11-12-34(21)29(36)20-15-24(40-5)27(43-8)25(16-20)41-6/h13-16,21H,9-12,17-18H2,1-8H3,(H,31,37)
InChIKey
DNDVEPUSBWZUPX-UHFFFAOYSA-N
Compound name
3-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-1,1-diethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.29517 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.30245 242.8
[M+Na]+ 625.28439 243.8
[M-H]- 601.28789 250.2
[M+NH4]+ 620.32899 242.2
[M+K]+ 641.25833 245.5
[M+H-H2O]+ 585.29243 230.0
[M+HCOO]- 647.29337 257.3
[M+CH3COO]- 661.30902 272.1
[M+Na-2H]- 623.26984 235.9
[M]+ 602.29462 252.7
[M]- 602.29572 252.7
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.