PubChemLite - 3',5'-dideoxy-5'-carboxy-3'-(s-allyl-l- cysteinamido-n-yl)adenosine (C16H21N7O5S)

Structural Information

Molecular Formula

SMILES

C=CCSCC(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/C16H21N7O5S/c1-2-3-29-4-7(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/h2,5-8,10-11,15,24H,1,3-4,17H2,(H,22,25)(H,26,27)(H2,18,19,20)/t7?,8-,10+,11-,15+/m0/s1

InChIKey

LGKHSOLXSVLSGQ-KQUGHMINSA-N

Compound name

(2S,3S,4R,5R)-3-[(2-amino-3-prop-2-enylsulfanylpropanoyl)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]+	424.13976	194.8
[M+Na]+	446.12170	200.5
[M-H]-	422.12520	196.1
[M+NH4]+	441.16630	200.7
[M+K]+	462.09564	197.3
[M+H-H2O]+	406.12974	187.4
[M+HCOO]-	468.13068	204.9
[M+CH3COO]-	482.14633	228.3
[M+Na-2H]-	444.10715	191.1
[M]+	423.13193	196.4
[M]-	423.13303	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.13976

194.8

[M+Na]+

446.12170

200.5

[M-H]-

422.12520

196.1

[M+NH4]+

441.16630

200.7

[M+K]+

462.09564

197.3

[M+H-H2O]+

406.12974

187.4

[M+HCOO]-

468.13068

204.9

[M+CH3COO]-

482.14633

228.3

[M+Na-2H]-

444.10715

191.1

[M]+

423.13193

196.4

[M]-

423.13303

196.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe