CID 216536

37425-13-1

Structural Information

Molecular Formula
C33H34N6
SMILES
C=CCN1C=NC2=CN=C(N=C21)N3CCN(CC3)CCC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C33H34N6/c1-2-19-39-26-35-30-25-34-32(36-31(30)39)38-23-21-37(22-24-38)20-18-33(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h2-17,25-26H,1,18-24H2
InChIKey
AQKVOQJZEPBFKV-UHFFFAOYSA-N
Compound name
9-prop-2-enyl-2-[4-(3,3,3-triphenylpropyl)piperazin-1-yl]purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.2845 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.29178 230.6
[M+Na]+ 537.27372 234.2
[M-H]- 513.27722 237.0
[M+NH4]+ 532.31832 228.9
[M+K]+ 553.24766 222.3
[M+H-H2O]+ 497.28176 213.0
[M+HCOO]- 559.28270 238.8
[M+CH3COO]- 573.29835 233.6
[M+Na-2H]- 535.25917 231.2
[M]+ 514.28395 226.1
[M]- 514.28505 226.1
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.