PubChemLite - Chembl3526912 (C20H23ClN6O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN=C1CN2C=NC3=C2N=C(N=C3Cl)N)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OC

InChI

InChI=1S/C20H23ClN6O8/c1-7-9(4-27-6-24-10-16(21)25-20(22)26-17(10)27)23-3-8(14(7)33-2)5-34-19-13(30)11(28)12(29)15(35-19)18(31)32/h3,6,11-13,15,19,28-30H,4-5H2,1-2H3,(H,31,32)(H2,22,25,26)/t11-,12-,13+,15-,19+/m0/s1

InChIKey

YZCVATBMJUREPD-NCWRXXFHSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[[6-[(2-amino-6-chloropurin-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]+	511.13388	216.8
[M+Na]+	533.11582	225.4
[M-H]-	509.11932	218.5
[M+NH4]+	528.16042	216.0
[M+K]+	549.08976	221.7
[M+H-H2O]+	493.12386	206.9
[M+HCOO]-	555.12480	220.4
[M+CH3COO]-	569.14045	239.9
[M+Na-2H]-	531.10127	213.1
[M]+	510.12605	222.6
[M]-	510.12715	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.13388

216.8

[M+Na]+

533.11582

225.4

[M-H]-

509.11932

218.5

[M+NH4]+

528.16042

216.0

[M+K]+

549.08976

221.7

[M+H-H2O]+

493.12386

206.9

[M+HCOO]-

555.12480

220.4

[M+CH3COO]-

569.14045

239.9

[M+Na-2H]-

531.10127

213.1

[M]+

510.12605

222.6

[M]-

510.12715

222.6

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

Chembl3526912

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe