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
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 |