PubChemLite - Gsk2807 (C19H32N8O5)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O

InChI

InChI=1S/C19H32N8O5/c1-25(2)5-3-6-26(7-4-11(20)19(30)31)8-12-14(28)15(29)18(32-12)27-10-24-13-16(21)22-9-23-17(13)27/h9-12,14-15,18,28-29H,3-8,20H2,1-2H3,(H,30,31)(H2,21,22,23)/t11-,12+,14+,15+,18+/m0/s1

InChIKey

FYXRZDCUJHGULY-URQYDQELSA-N

Compound name

(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]butanoic 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]+	453.25685	204.4
[M+Na]+	475.23879	207.0
[M-H]-	451.24229	207.0
[M+NH4]+	470.28339	208.8
[M+K]+	491.21273	207.1
[M+H-H2O]+	435.24683	194.8
[M+HCOO]-	497.24777	219.4
[M+CH3COO]-	511.26342	243.8
[M+Na-2H]-	473.22424	201.1
[M]+	452.24902	206.5
[M]-	452.25012	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.25685

204.4

[M+Na]+

475.23879

207.0

[M-H]-

451.24229

207.0

[M+NH4]+

470.28339

208.8

[M+K]+

491.21273

207.1

[M+H-H2O]+

435.24683

194.8

[M+HCOO]-

497.24777

219.4

[M+CH3COO]-

511.26342

243.8

[M+Na-2H]-

473.22424

201.1

[M]+

452.24902

206.5

[M]-

452.25012

206.5

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

Gsk2807

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe