PubChemLite - Fosdenopterin (C10H14N5O8P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@@H](C([C@H]3[C@@H](O2)NC4=C(N3)C(=O)NC(=N4)N)(O)O)OP(=O)(O1)O

InChI

InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1

InChIKey

CZAKJJUNKNPTTO-AJFJRRQVSA-N

Compound name

(1R,10R,12S,17R)-5-amino-11,11,14-trihydroxy-14-oxo-13,15,18-trioxa-2,4,6,9-tetraza-14lambda5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-dien-7-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]+	364.06528	183.2
[M+Na]+	386.04722	190.2
[M+NH4]+	381.09182	187.2
[M+K]+	402.02116	187.6
[M-H]-	362.05072	182.3
[M+Na-2H]-	384.03267	179.3
[M]+	363.05745	183.3
[M]-	363.05855	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.06528

183.2

[M+Na]+

386.04722

190.2

[M+NH4]+

381.09182

187.2

[M+K]+

402.02116

187.6

[M-H]-

362.05072

182.3

[M+Na-2H]-

384.03267

179.3

[M]+

363.05745

183.3

[M]-

363.05855

183.3

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

Fosdenopterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe