PubChemLite - Tetrahydrosulfopterin (C18H26N6O5)

Structural Information

Molecular Formula

SMILES

C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO)O)O)O

InChI

InChI=1S/C18H26N6O5/c19-18-23-16-14(17(29)24-18)22-11(7-21-16)6-20-10-3-1-9(2-4-10)5-12(26)15(28)13(27)8-25/h1-4,11-13,15,20,22,25-28H,5-8H2,(H4,19,21,23,24,29)/t11?,12-,13+,15-/m0/s1

InChIKey

NAKPFGZQINPHPR-FLTXBFBQSA-N

Compound name

2-amino-6-[[4-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]anilino]methyl]-5,6,7,8-tetrahydro-3H-pteridin-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]+	407.20375	191.4
[M+Na]+	429.18569	193.0
[M-H]-	405.18919	184.2
[M+NH4]+	424.23029	191.6
[M+K]+	445.15963	186.8
[M+H-H2O]+	389.19373	182.4
[M+HCOO]-	451.19467	195.3
[M+CH3COO]-	465.21032	217.9
[M+Na-2H]-	427.17114	191.1
[M]+	406.19592	181.8
[M]-	406.19702	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.20375

191.4

[M+Na]+

429.18569

193.0

[M-H]-

405.18919

184.2

[M+NH4]+

424.23029

191.6

[M+K]+

445.15963

186.8

[M+H-H2O]+

389.19373

182.4

[M+HCOO]-

451.19467

195.3

[M+CH3COO]-

465.21032

217.9

[M+Na-2H]-

427.17114

191.1

[M]+

406.19592

181.8

[M]-

406.19702

181.8

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

Tetrahydrosulfopterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe