CID 122648367

Purinostat mesylate

Structural Information

Molecular Formula
C23H26N10O3
SMILES
CN1C(=NC2=C1N=C(N=C2N3CCOCC3)C4=CC=C(C=C4)N)CN(C)C5=NC=C(C=N5)C(=O)NO
InChI
InChI=1S/C23H26N10O3/c1-31(23-25-11-15(12-26-23)22(34)30-35)13-17-27-18-20(32(17)2)28-19(14-3-5-16(24)6-4-14)29-21(18)33-7-9-36-10-8-33/h3-6,11-12,35H,7-10,13,24H2,1-2H3,(H,30,34)
InChIKey
WZIGNCHAFITFNX-UHFFFAOYSA-N
Compound name
2-[[2-(4-aminophenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

259
Patents

490.21893 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.22621 215.7
[M+Na]+ 513.20815 221.9
[M-H]- 489.21165 222.0
[M+NH4]+ 508.25275 213.1
[M+K]+ 529.18209 215.8
[M+H-H2O]+ 473.21619 201.6
[M+HCOO]- 535.21713 227.5
[M+CH3COO]- 549.23278 220.7
[M+Na-2H]- 511.19360 217.8
[M]+ 490.21838 215.2
[M]- 490.21948 215.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe