PubChemLite - Chebi:140606 (C19H26N6O5)

Structural Information

Molecular Formula

SMILES

C1C2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO)O)O)O

InChI

InChI=1S/C19H26N6O5/c20-19-22-17-15(18(30)23-19)25-9-24(7-12(25)6-21-17)11-3-1-10(2-4-11)5-13(27)16(29)14(28)8-26/h1-4,12-14,16,26-29H,5-9H2,(H4,20,21,22,23,30)/t12?,13-,14+,16-/m0/s1

InChIKey

ANKAHQUVZAJBJB-HUORLRHWSA-N

Compound name

3-amino-8-[4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]phenyl]-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-1-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]+	419.20375	195.4
[M+Na]+	441.18569	198.5
[M-H]-	417.18919	189.6
[M+NH4]+	436.23029	197.6
[M+K]+	457.15963	192.5
[M+H-H2O]+	401.19373	186.7
[M+HCOO]-	463.19467	196.9
[M+CH3COO]-	477.21032	198.5
[M+Na-2H]-	439.17114	192.9
[M]+	418.19592	187.8
[M]-	418.19702	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.20375

195.4

[M+Na]+

441.18569

198.5

[M-H]-

417.18919

189.6

[M+NH4]+

436.23029

197.6

[M+K]+

457.15963

192.5

[M+H-H2O]+

401.19373

186.7

[M+HCOO]-

463.19467

196.9

[M+CH3COO]-

477.21032

198.5

[M+Na-2H]-

439.17114

192.9

[M]+

418.19592

187.8

[M]-

418.19702

187.8

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

Chebi:140606

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe