CID 3061174

Brn 5670741

Structural Information

Molecular Formula
C22H21N5O5
SMILES
COC(=O)C1=CC=C(O1)CN2CCN(C(=O)C2=O)CC3=CC=C(C=C3)NC4=NC=CC=N4
InChI
InChI=1S/C22H21N5O5/c1-31-21(30)18-8-7-17(32-18)14-27-12-11-26(19(28)20(27)29)13-15-3-5-16(6-4-15)25-22-23-9-2-10-24-22/h2-10H,11-14H2,1H3,(H,23,24,25)
InChIKey
DWZCPLXZZCIWMX-UHFFFAOYSA-N
Compound name
methyl 5-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.15427 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.16155 202.8
[M+Na]+ 458.14349 208.5
[M-H]- 434.14699 211.1
[M+NH4]+ 453.18809 205.7
[M+K]+ 474.11743 204.4
[M+H-H2O]+ 418.15153 189.8
[M+HCOO]- 480.15247 218.4
[M+CH3COO]- 494.16812 229.7
[M+Na-2H]- 456.12894 202.1
[M]+ 435.15372 203.7
[M]- 435.15482 203.7
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.