PubChemLite - Schembl5512317 (C15H18N4O4)

Structural Information

Molecular Formula

SMILES

CC#CC1=CN(C2=NC=NC(=C12)N)[C@H]3[C@]([C@@H]([C@H](O3)CO)O)(C)O

InChI

InChI=1S/C15H18N4O4/c1-3-4-8-5-19(13-10(8)12(16)17-7-18-13)14-15(2,22)11(21)9(6-20)23-14/h5,7,9,11,14,20-22H,6H2,1-2H3,(H2,16,17,18)/t9-,11-,14-,15-/m1/s1

InChIKey

LHHPWJLKGQUNEY-NZQZLILVSA-N

Compound name

(2R,3R,4R,5R)-2-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-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]+	319.14008	171.2
[M+Na]+	341.12202	183.2
[M-H]-	317.12552	170.1
[M+NH4]+	336.16662	182.9
[M+K]+	357.09596	176.9
[M+H-H2O]+	301.13006	157.9
[M+HCOO]-	363.13100	181.3
[M+CH3COO]-	377.14665	179.5
[M+Na-2H]-	339.10747	170.3
[M]+	318.13225	166.4
[M]-	318.13335	166.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.14008

171.2

[M+Na]+

341.12202

183.2

[M-H]-

317.12552

170.1

[M+NH4]+

336.16662

182.9

[M+K]+

357.09596

176.9

[M+H-H2O]+

301.13006

157.9

[M+HCOO]-

363.13100

181.3

[M+CH3COO]-

377.14665

179.5

[M+Na-2H]-

339.10747

170.3

[M]+

318.13225

166.4

[M]-

318.13335

166.4

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

Schembl5512317

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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