PubChemLite - (2s,3s,4r,5r)-3-[(2-amino-5-methylsulfanyl-pentanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid (C16H23N7O5S)

Structural Information

Molecular Formula

SMILES

CSCCCC(C(=O)N[C@H]1[C@H]([C@@H](O[C@@H]1C(=O)O)N2C=NC3=C(N=CN=C32)N)O)N

InChI

InChI=1S/C16H23N7O5S/c1-29-4-2-3-7(17)14(25)22-8-10(24)15(28-11(8)16(26)27)23-6-21-9-12(18)19-5-20-13(9)23/h5-8,10-11,15,24H,2-4,17H2,1H3,(H,22,25)(H,26,27)(H2,18,19,20)/t7?,8-,10+,11-,15+/m0/s1

InChIKey

NBVUSWAQDHNJRC-KQUGHMINSA-N

Compound name

(2S,3S,4R,5R)-3-[(2-amino-5-methylsulfanylpentanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic 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]+	426.15541	194.7
[M+Na]+	448.13735	200.2
[M-H]-	424.14085	196.1
[M+NH4]+	443.18195	200.7
[M+K]+	464.11129	197.6
[M+H-H2O]+	408.14539	187.3
[M+HCOO]-	470.14633	204.7
[M+CH3COO]-	484.16198	228.9
[M+Na-2H]-	446.12280	191.1
[M]+	425.14758	197.0
[M]-	425.14868	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.15541

194.7

[M+Na]+

448.13735

200.2

[M-H]-

424.14085

196.1

[M+NH4]+

443.18195

200.7

[M+K]+

464.11129

197.6

[M+H-H2O]+

408.14539

187.3

[M+HCOO]-

470.14633

204.7

[M+CH3COO]-

484.16198

228.9

[M+Na-2H]-

446.12280

191.1

[M]+

425.14758

197.0

[M]-

425.14868

197.0

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

(2s,3s,4r,5r)-3-[(2-amino-5-methylsulfanyl-pentanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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