PubChemLite - Purvalanol (C20H25ClN6O3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=C(C=C3)C(=O)O)Cl

InChI

InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1

InChIKey

ZKDXRFMOHZVXSG-HNNXBMFYSA-N

Compound name

2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid

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]+	433.17494	200.5
[M+Na]+	455.15688	207.5
[M-H]-	431.16038	201.7
[M+NH4]+	450.20148	206.8
[M+K]+	471.13082	202.0
[M+H-H2O]+	415.16492	191.2
[M+HCOO]-	477.16586	210.8
[M+CH3COO]-	491.18151	232.2
[M+Na-2H]-	453.14233	199.5
[M]+	432.16711	205.1
[M]-	432.16821	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.17494

200.5

[M+Na]+

455.15688

207.5

[M-H]-

431.16038

201.7

[M+NH4]+

450.20148

206.8

[M+K]+

471.13082

202.0

[M+H-H2O]+

415.16492

191.2

[M+HCOO]-

477.16586

210.8

[M+CH3COO]-

491.18151

232.2

[M+Na-2H]-

453.14233

199.5

[M]+

432.16711

205.1

[M]-

432.16821

205.1

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

Purvalanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe