PubChemLite - (2s,3s,4r,5r)-3-[[(2s)-2-amino-3-(cyclopropylmethylsulfanyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid (C17H23N7O5S)

Structural Information

Molecular Formula

SMILES

C1CC1CSC[C@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N

InChI

InChI=1S/C17H23N7O5S/c18-8(4-30-3-7-1-2-7)15(26)23-9-11(25)16(29-12(9)17(27)28)24-6-22-10-13(19)20-5-21-14(10)24/h5-9,11-12,16,25H,1-4,18H2,(H,23,26)(H,27,28)(H2,19,20,21)/t8-,9+,11-,12+,16-/m1/s1

InChIKey

ARTYPKUEBAVDPT-CPQIFDAXSA-N

Compound name

(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(cyclopropylmethylsulfanyl)propanoyl]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]+	438.15541	191.9
[M+Na]+	460.13735	198.9
[M-H]-	436.14085	196.4
[M+NH4]+	455.18195	193.1
[M+K]+	476.11129	192.9
[M+H-H2O]+	420.14539	186.0
[M+HCOO]-	482.14633	202.2
[M+CH3COO]-	496.16198	231.5
[M+Na-2H]-	458.12280	188.8
[M]+	437.14758	196.1
[M]-	437.14868	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.15541

191.9

[M+Na]+

460.13735

198.9

[M-H]-

436.14085

196.4

[M+NH4]+

455.18195

193.1

[M+K]+

476.11129

192.9

[M+H-H2O]+

420.14539

186.0

[M+HCOO]-

482.14633

202.2

[M+CH3COO]-

496.16198

231.5

[M+Na-2H]-

458.12280

188.8

[M]+

437.14758

196.1

[M]-

437.14868

196.1

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-[[(2s)-2-amino-3-(cyclopropylmethylsulfanyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe