PubChemLite - Fadraciclib (C21H31N7O)

Structural Information

Molecular Formula

SMILES

CC[C@@H]([C@@H](C)O)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CN=C(C=C3C)C

InChI

InChI=1S/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/m1/s1

InChIKey

DLPIYBKBHMZCJI-WBVHZDCISA-N

Compound name

(2R,3S)-3-[[6-[(4,6-dimethylpyridin-3-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol

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]+	398.26628	201.4
[M+Na]+	420.24822	208.5
[M-H]-	396.25172	202.5
[M+NH4]+	415.29282	207.9
[M+K]+	436.22216	202.6
[M+H-H2O]+	380.25626	190.5
[M+HCOO]-	442.25720	216.4
[M+CH3COO]-	456.27285	231.9
[M+Na-2H]-	418.23367	201.3
[M]+	397.25845	204.9
[M]-	397.25955	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.26628

201.4

[M+Na]+

420.24822

208.5

[M-H]-

396.25172

202.5

[M+NH4]+

415.29282

207.9

[M+K]+

436.22216

202.6

[M+H-H2O]+

380.25626

190.5

[M+HCOO]-

442.25720

216.4

[M+CH3COO]-

456.27285

231.9

[M+Na-2H]-

418.23367

201.3

[M]+

397.25845

204.9

[M]-

397.25955

204.9

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

Fadraciclib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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