CID 3013155

Chembl388846

Structural Information

Molecular Formula
C32H46N4O9
SMILES
CCCCCCNC(=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/C32H46N4O9/c1-8-9-10-11-12-33-32(39)34-19-23-20-35(30(37)21-15-24(40-2)28(44-6)25(16-21)41-3)13-14-36(23)31(38)22-17-26(42-4)29(45-7)27(18-22)43-5/h15-18,23H,8-14,19-20H2,1-7H3,(H2,33,34,39)
InChIKey
SYFBCORLPGUAOA-UHFFFAOYSA-N
Compound name
1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-hexylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.3265 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.33378 251.7
[M+Na]+ 653.31572 251.6
[M-H]- 629.31922 257.3
[M+NH4]+ 648.36032 249.3
[M+K]+ 669.28966 251.6
[M+H-H2O]+ 613.32376 238.5
[M+HCOO]- 675.32470 265.0
[M+CH3COO]- 689.34035 274.8
[M+Na-2H]- 651.30117 244.5
[M]+ 630.32595 261.1
[M]- 630.32705 261.1
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.