PubChemLite - 5'-carboxy-3',5'-dideoxy-3'-(s-methyl-l-cysteinamido-n-yl)adenosine (C14H19N7O5S)

Structural Information

Molecular Formula

SMILES

CSCC(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/C14H19N7O5S/c1-27-2-5(15)12(23)20-6-8(22)13(26-9(6)14(24)25)21-4-19-7-10(16)17-3-18-11(7)21/h3-6,8-9,13,22H,2,15H2,1H3,(H,20,23)(H,24,25)(H2,16,17,18)/t5?,6-,8+,9-,13+/m0/s1

InChIKey

VBQYPZBLMZGNSV-QZMIZNFBSA-N

Compound name

(2S,3S,4R,5R)-3-[(2-amino-3-methylsulfanylpropanoyl)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]+	398.12413	186.9
[M+Na]+	420.10607	193.3
[M-H]-	396.10957	188.6
[M+NH4]+	415.15067	194.0
[M+K]+	436.08001	191.0
[M+H-H2O]+	380.11411	179.7
[M+HCOO]-	442.11505	197.5
[M+CH3COO]-	456.13070	223.2
[M+Na-2H]-	418.09152	184.0
[M]+	397.11630	188.6
[M]-	397.11740	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.12413

186.9

[M+Na]+

420.10607

193.3

[M-H]-

396.10957

188.6

[M+NH4]+

415.15067

194.0

[M+K]+

436.08001

191.0

[M+H-H2O]+

380.11411

179.7

[M+HCOO]-

442.11505

197.5

[M+CH3COO]-

456.13070

223.2

[M+Na-2H]-

418.09152

184.0

[M]+

397.11630

188.6

[M]-

397.11740

188.6

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

5'-carboxy-3',5'-dideoxy-3'-(s-methyl-l-cysteinamido-n-yl)adenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe