PubChemLite - 6-azacadeguomycin (C11H13N5O7)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=N2)C(=O)O)C(=O)NC(=N3)N)O)O)O

InChI

InChI=1S/C11H13N5O7/c12-11-13-7-3(8(20)14-11)4(10(21)22)15-16(7)9-6(19)5(18)2(1-17)23-9/h2,5-6,9,17-19H,1H2,(H,21,22)(H3,12,13,14,20)/t2-,5-,6-,9-/m1/s1

InChIKey

DSCBXQMPFMHPTH-BNMXECBLSA-N

Compound name

6-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-5H-pyrazolo[3,4-d]pyrimidine-3-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]+	328.08878	170.0
[M+Na]+	350.07072	179.6
[M-H]-	326.07422	169.1
[M+NH4]+	345.11532	178.4
[M+K]+	366.04466	176.6
[M+H-H2O]+	310.07876	163.3
[M+HCOO]-	372.07970	182.3
[M+CH3COO]-	386.09535	201.2
[M+Na-2H]-	348.05617	168.5
[M]+	327.08095	170.0
[M]-	327.08205	170.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

328.08878

170.0

[M+Na]+

350.07072

179.6

[M-H]-

326.07422

169.1

[M+NH4]+

345.11532

178.4

[M+K]+

366.04466

176.6

[M+H-H2O]+

310.07876

163.3

[M+HCOO]-

372.07970

182.3

[M+CH3COO]-

386.09535

201.2

[M+Na-2H]-

348.05617

168.5

[M]+

327.08095

170.0

[M]-

327.08205

170.0

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

6-azacadeguomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe