PubChemLite - 5-(6-d-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid (C14H26N3O9P)

Structural Information

Molecular Formula

SMILES

C(CCC1=C(NC(=O)NC1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O)CCP(=O)(O)O

InChI

InChI=1S/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/t9-,10+,11-/m0/s1

InChIKey

BMATWAHJJFXMFA-AXFHLTTASA-N

Compound name

5-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]pentylphosphonic acid

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]+	412.14794	192.1
[M+Na]+	434.12988	193.0
[M-H]-	410.13338	181.0
[M+NH4]+	429.17448	194.0
[M+K]+	450.10382	190.5
[M+H-H2O]+	394.13792	182.3
[M+HCOO]-	456.13886	203.7
[M+CH3COO]-	470.15451	211.7
[M+Na-2H]-	432.11533	187.4
[M]+	411.14011	189.3
[M]-	411.14121	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.14794

192.1

[M+Na]+

434.12988

193.0

[M-H]-

410.13338

181.0

[M+NH4]+

429.17448

194.0

[M+K]+

450.10382

190.5

[M+H-H2O]+

394.13792

182.3

[M+HCOO]-

456.13886

203.7

[M+CH3COO]-

470.15451

211.7

[M+Na-2H]-

432.11533

187.4

[M]+

411.14011

189.3

[M]-

411.14121

189.3

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

5-(6-d-ribitylamino-2,4-dihydroxypyrimidin-5-yl)-1-pentyl-phosphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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