PubChemLite - 2'-b-c-methylsangivamycin (C13H17N5O5)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)N)C(=O)N)CO)O)O

InChI

InChI=1S/C13H17N5O5/c1-13(22)8(20)6(3-19)23-12(13)18-2-5(10(15)21)7-9(14)16-4-17-11(7)18/h2,4,6,8,12,19-20,22H,3H2,1H3,(H2,15,21)(H2,14,16,17)/t6-,8-,12-,13-/m1/s1

InChIKey

JWXUVPMFIQHRJE-CZTVAOSCSA-N

Compound name

4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

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]+	324.13024	170.2
[M+Na]+	346.11218	179.7
[M-H]-	322.11568	172.2
[M+NH4]+	341.15678	183.1
[M+K]+	362.08612	177.1
[M+H-H2O]+	306.12022	163.9
[M+HCOO]-	368.12116	186.3
[M+CH3COO]-	382.13681	206.5
[M+Na-2H]-	344.09763	170.7
[M]+	323.12241	170.3
[M]-	323.12351	170.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

324.13024

170.2

[M+Na]+

346.11218

179.7

[M-H]-

322.11568

172.2

[M+NH4]+

341.15678

183.1

[M+K]+

362.08612

177.1

[M+H-H2O]+

306.12022

163.9

[M+HCOO]-

368.12116

186.3

[M+CH3COO]-

382.13681

206.5

[M+Na-2H]-

344.09763

170.7

[M]+

323.12241

170.3

[M]-

323.12351

170.3

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

2'-b-c-methylsangivamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe