PubChemLite - Chembl1791086 (C14H20N6O4S)

Structural Information

Molecular Formula

SMILES

C1[C@H](O[C@H]([C@@H]1O)C2=C3C(=NN2)C(=NC=N3)N)CSCCC(C(=O)O)N

InChI

InChI=1S/C14H20N6O4S/c15-7(14(22)23)1-2-25-4-6-3-8(21)12(24-6)10-9-11(20-19-10)13(16)18-5-17-9/h5-8,12,21H,1-4,15H2,(H,19,20)(H,22,23)(H2,16,17,18)/t6-,7?,8+,12+/m0/s1

InChIKey

CBKMXWFNPZQQCD-SRAANVDBSA-N

Compound name

2-amino-4-[[(2S,4R,5S)-5-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]methylsulfanyl]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]+	369.13396	180.3
[M+Na]+	391.11590	186.9
[M-H]-	367.11940	180.1
[M+NH4]+	386.16050	188.3
[M+K]+	407.08984	183.0
[M+H-H2O]+	351.12394	173.2
[M+HCOO]-	413.12488	189.2
[M+CH3COO]-	427.14053	212.1
[M+Na-2H]-	389.10135	177.3
[M]+	368.12613	180.5
[M]-	368.12723	180.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.13396

180.3

[M+Na]+

391.11590

186.9

[M-H]-

367.11940

180.1

[M+NH4]+

386.16050

188.3

[M+K]+

407.08984

183.0

[M+H-H2O]+

351.12394

173.2

[M+HCOO]-

413.12488

189.2

[M+CH3COO]-

427.14053

212.1

[M+Na-2H]-

389.10135

177.3

[M]+

368.12613

180.5

[M]-

368.12723

180.5

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

Chembl1791086

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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