PubChemLite - Molybdopterin (C10H14N5O6PS2)

Structural Information

Molecular Formula

SMILES

C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)OP(=O)(O)O

InChI

InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,9-/m1/s1

InChIKey

HPEUEJRPDGMIMY-IFQPEPLCSA-N

Compound name

[(5aR,8R,9aR)-2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate

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]+	396.01958	175.5
[M+Na]+	418.00152	181.8
[M-H]-	394.00502	167.5
[M+NH4]+	413.04612	179.4
[M+K]+	433.97546	176.5
[M+H-H2O]+	378.00956	167.6
[M+HCOO]-	440.01050	177.3
[M+CH3COO]-	454.02615	211.4
[M+Na-2H]-	415.98697	176.8
[M]+	395.01175	173.3
[M]-	395.01285	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.01958

175.5

[M+Na]+

418.00152

181.8

[M-H]-

394.00502

167.5

[M+NH4]+

413.04612

179.4

[M+K]+

433.97546

176.5

[M+H-H2O]+

378.00956

167.6

[M+HCOO]-

440.01050

177.3

[M+CH3COO]-

454.02615

211.4

[M+Na-2H]-

415.98697

176.8

[M]+

395.01175

173.3

[M]-

395.01285

173.3

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

Molybdopterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe