PubChemLite - 4-{2,6,8-trioxo-9-[(2s,3r,4r)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7h-purin-7-yl}butyl dihydrogen phosphate (C14H23N4O11P)

Structural Information

Molecular Formula

SMILES

C(CCOP(=O)(O)O)CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@H]([C@@H](CO)O)O)O

InChI

InChI=1S/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8+,10+/m0/s1

InChIKey

VBXZSBKAJFXURR-QXFUBDJGSA-N

Compound name

4-[2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-3H-purin-7-yl]butyl 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]+	455.11738	195.4
[M+Na]+	477.09932	199.0
[M-H]-	453.10282	184.7
[M+NH4]+	472.14392	196.0
[M+K]+	493.07326	197.8
[M+H-H2O]+	437.10736	186.1
[M+HCOO]-	499.10830	205.2
[M+CH3COO]-	513.12395	216.8
[M+Na-2H]-	475.08477	192.1
[M]+	454.10955	197.6
[M]-	454.11065	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.11738

195.4

[M+Na]+

477.09932

199.0

[M-H]-

453.10282

184.7

[M+NH4]+

472.14392

196.0

[M+K]+

493.07326

197.8

[M+H-H2O]+

437.10736

186.1

[M+HCOO]-

499.10830

205.2

[M+CH3COO]-

513.12395

216.8

[M+Na-2H]-

475.08477

192.1

[M]+

454.10955

197.6

[M]-

454.11065

197.6

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

4-{2,6,8-trioxo-9-[(2s,3r,4r)-2,3,4,5-tetrahydroxypentyl]-1,2,3,6,8,9-hexahydro-7h-purin-7-yl}butyl dihydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe