PubChemLite - 9h-purine, 6-[[(2,4-dimethylphenyl)methyl]thio]-9-beta-d-ribofuranosyl- (C19H22N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C

InChI

InChI=1S/C19H22N4O4S/c1-10-3-4-12(11(2)5-10)7-28-18-14-17(20-8-21-18)23(9-22-14)19-16(26)15(25)13(6-24)27-19/h3-5,8-9,13,15-16,19,24-26H,6-7H2,1-2H3/t13-,15-,16-,19-/m1/s1

InChIKey

ADNBGAIOGASOLQ-NVQRDWNXSA-N

Compound name

(2R,3R,4S,5R)-2-[6-[(2,4-dimethylphenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)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]+	403.14345	194.0
[M+Na]+	425.12539	204.8
[M-H]-	401.12889	198.6
[M+NH4]+	420.16999	202.5
[M+K]+	441.09933	199.3
[M+H-H2O]+	385.13343	186.9
[M+HCOO]-	447.13437	203.6
[M+CH3COO]-	461.15002	203.1
[M+Na-2H]-	423.11084	189.9
[M]+	402.13562	199.7
[M]-	402.13672	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.14345

194.0

[M+Na]+

425.12539

204.8

[M-H]-

401.12889

198.6

[M+NH4]+

420.16999

202.5

[M+K]+

441.09933

199.3

[M+H-H2O]+

385.13343

186.9

[M+HCOO]-

447.13437

203.6

[M+CH3COO]-

461.15002

203.1

[M+Na-2H]-

423.11084

189.9

[M]+

402.13562

199.7

[M]-

402.13672

199.7

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

9h-purine, 6-[[(2,4-dimethylphenyl)methyl]thio]-9-beta-d-ribofuranosyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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