PubChemLite - 8-chloro-7-deazaguanosine (C11H13ClN4O5)

Structural Information

Molecular Formula

SMILES

C1=C(N(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl

InChI

InChI=1S/C11H13ClN4O5/c12-5-1-3-8(14-11(13)15-9(3)20)16(5)10-7(19)6(18)4(2-17)21-10/h1,4,6-7,10,17-19H,2H2,(H3,13,14,15,20)/t4-,6-,7-,10-/m1/s1

InChIKey

FTECXQMVWOMEJW-KQYNXXCUSA-N

Compound name

2-amino-6-chloro-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

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]+	317.06471	167.7
[M+Na]+	339.04665	179.3
[M-H]-	315.05015	168.8
[M+NH4]+	334.09125	179.9
[M+K]+	355.02059	174.1
[M+H-H2O]+	299.05469	161.9
[M+HCOO]-	361.05563	178.7
[M+CH3COO]-	375.07128	178.1
[M+Na-2H]-	337.03210	167.0
[M]+	316.05688	169.3
[M]-	316.05798	169.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.06471

167.7

[M+Na]+

339.04665

179.3

[M-H]-

315.05015

168.8

[M+NH4]+

334.09125

179.9

[M+K]+

355.02059

174.1

[M+H-H2O]+

299.05469

161.9

[M+HCOO]-

361.05563

178.7

[M+CH3COO]-

375.07128

178.1

[M+Na-2H]-

337.03210

167.0

[M]+

316.05688

169.3

[M]-

316.05798

169.3

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

8-chloro-7-deazaguanosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe