PubChemLite - Chembl3527548 (C20H24N6O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN=C1CN2C=NC3=C2N=C(NC3=O)N)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OC

InChI

InChI=1S/C20H24N6O9/c1-7-9(4-26-6-23-10-16(26)24-20(21)25-17(10)30)22-3-8(14(7)33-2)5-34-19-13(29)11(27)12(28)15(35-19)18(31)32/h3,6,11-13,15,19,27-29H,4-5H2,1-2H3,(H,31,32)(H3,21,24,25,30)/t11-,12-,13+,15-,19+/m0/s1

InChIKey

USJYYTNDQJJQKL-NCWRXXFHSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[[6-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-methoxy-5-methylpyridin-3-yl]methoxy]-3,4,5-trihydroxyoxane-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]+	493.16774	215.6
[M+Na]+	515.14968	223.0
[M-H]-	491.15318	216.3
[M+NH4]+	510.19428	213.7
[M+K]+	531.12362	219.8
[M+H-H2O]+	475.15772	205.4
[M+HCOO]-	537.15866	222.3
[M+CH3COO]-	551.17431	237.3
[M+Na-2H]-	513.13513	212.0
[M]+	492.15991	218.3
[M]-	492.16101	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.16774

215.6

[M+Na]+

515.14968

223.0

[M-H]-

491.15318

216.3

[M+NH4]+

510.19428

213.7

[M+K]+

531.12362

219.8

[M+H-H2O]+

475.15772

205.4

[M+HCOO]-

537.15866

222.3

[M+CH3COO]-

551.17431

237.3

[M+Na-2H]-

513.13513

212.0

[M]+

492.15991

218.3

[M]-

492.16101

218.3

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

Chembl3527548

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe