PubChemLite - Dihydroneopterin triphosphate (C9H16N5O13P3)

Structural Information

Molecular Formula

SMILES

C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1

InChIKey

DGGUVLXVLHAAGT-XINAWCOVSA-N

Compound name

[[(2R,3S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)-2,3-dihydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen 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]+	496.00304	188.4
[M+Na]+	517.98498	191.3
[M-H]-	493.98848	181.4
[M+NH4]+	513.02958	186.9
[M+K]+	533.95892	181.3
[M+H-H2O]+	477.99302	171.6
[M+HCOO]-	539.99396	189.9
[M+CH3COO]-	554.00961	225.7
[M+Na-2H]-	515.97043	188.9
[M]+	494.99521	180.8
[M]-	494.99631	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.00304

188.4

[M+Na]+

517.98498

191.3

[M-H]-

493.98848

181.4

[M+NH4]+

513.02958

186.9

[M+K]+

533.95892

181.3

[M+H-H2O]+

477.99302

171.6

[M+HCOO]-

539.99396

189.9

[M+CH3COO]-

554.00961

225.7

[M+Na-2H]-

515.97043

188.9

[M]+

494.99521

180.8

[M]-

494.99631

180.8

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

Dihydroneopterin triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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