PubChemLite - Pinometostat (C30H42N8O3)

Structural Information

Molecular Formula

SMILES

CC(C)N(C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)C4CC(C4)CCC5=NC6=C(N5)C=C(C=C6)C(C)(C)C

InChI

InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)/t17?,19?,22-,25-,26-,29-/m1/s1

InChIKey

LXFOLMYKSYSZQS-XKHGBIBOSA-N

Compound name

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	563.34528	241.1
[M+Na]+	585.32722	243.3
[M-H]-	561.33072	247.8
[M+NH4]+	580.37182	235.6
[M+K]+	601.30116	242.4
[M+H-H2O]+	545.33526	226.3
[M+HCOO]-	607.33620	247.3
[M+CH3COO]-	621.35185	244.0
[M+Na-2H]-	583.31267	232.6
[M]+	562.33745	251.4
[M]-	562.33855	251.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.34528

241.1

[M+Na]+

585.32722

243.3

[M-H]-

561.33072

247.8

[M+NH4]+

580.37182

235.6

[M+K]+

601.30116

242.4

[M+H-H2O]+

545.33526

226.3

[M+HCOO]-

607.33620

247.3

[M+CH3COO]-

621.35185

244.0

[M+Na-2H]-

583.31267

232.6

[M]+

562.33745

251.4

[M]-

562.33855

251.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pinometostat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe