PubChemLite - Cadeguomycin (C12H14N4O7)

Structural Information

Molecular Formula

SMILES

C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N)C(=O)O

InChI

InChI=1S/C12H14N4O7/c13-12-14-8-5(9(20)15-12)3(11(21)22)1-16(8)10-7(19)6(18)4(2-17)23-10/h1,4,6-7,10,17-19H,2H2,(H,21,22)(H3,13,14,15,20)/t4-,6-,7-,10-/m1/s1

InChIKey

LVTNUSALLLYISD-KQYNXXCUSA-N

Compound name

2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-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]+	327.09352	169.5
[M+Na]+	349.07546	178.7
[M-H]-	325.07896	169.5
[M+NH4]+	344.12006	179.2
[M+K]+	365.04940	175.7
[M+H-H2O]+	309.08350	163.3
[M+HCOO]-	371.08444	182.7
[M+CH3COO]-	385.10009	201.0
[M+Na-2H]-	347.06091	167.8
[M]+	326.08569	169.3
[M]-	326.08679	169.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.09352

169.5

[M+Na]+

349.07546

178.7

[M-H]-

325.07896

169.5

[M+NH4]+

344.12006

179.2

[M+K]+

365.04940

175.7

[M+H-H2O]+

309.08350

163.3

[M+HCOO]-

371.08444

182.7

[M+CH3COO]-

385.10009

201.0

[M+Na-2H]-

347.06091

167.8

[M]+

326.08569

169.3

[M]-

326.08679

169.3

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

Cadeguomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe