CID 118962

Brn 0871648

Structural Information

Molecular Formula
C32H34N4O3
SMILES
CCOC1=NC(=NC=C1OC=O)N2CCN(CC2)CCC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C32H34N4O3/c1-2-38-30-29(39-25-37)24-33-31(34-30)36-22-20-35(21-23-36)19-18-32(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,24-25H,2,18-23H2,1H3
InChIKey
WMWUZLJHXYFDDS-UHFFFAOYSA-N
Compound name
[4-ethoxy-2-[4-(3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidin-5-yl] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.26306 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.27034 232.0
[M+Na]+ 545.25228 233.3
[M-H]- 521.25578 239.3
[M+NH4]+ 540.29688 229.5
[M+K]+ 561.22622 225.1
[M+H-H2O]+ 505.26032 214.6
[M+HCOO]- 567.26126 241.9
[M+CH3COO]- 581.27691 235.1
[M+Na-2H]- 543.23773 233.3
[M]+ 522.26251 229.2
[M]- 522.26361 229.2
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.