CID 3013158

Chembl375865

Structural Information

Molecular Formula
C29H39N3O10
SMILES
CC(C)OC(=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/C29H39N3O10/c1-17(2)42-29(35)30-15-20-16-31(27(33)18-11-21(36-3)25(40-7)22(12-18)37-4)9-10-32(20)28(34)19-13-23(38-5)26(41-8)24(14-19)39-6/h11-14,17,20H,9-10,15-16H2,1-8H3,(H,30,35)
InChIKey
WRGATOQONUWUDG-UHFFFAOYSA-N
Compound name
propan-2-yl N-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

589.26355 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.27083 236.2
[M+Na]+ 612.25277 237.9
[M-H]- 588.25627 242.5
[M+NH4]+ 607.29737 235.7
[M+K]+ 628.22671 239.7
[M+H-H2O]+ 572.26081 224.0
[M+HCOO]- 634.26175 248.8
[M+CH3COO]- 648.27740 264.2
[M+Na-2H]- 610.23822 229.1
[M]+ 589.26300 246.2
[M]- 589.26410 246.2
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.