Cyclic pyranopterin phosphate (C10H12N5O7P)

Structural Information

Molecular Formula

SMILES

C1C2C(C(=O)[C@H]3[C@@H](O2)NC4=C(N3)C(=O)NC(=N4)N)OP(=O)(O1)O

InChI

InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/t2?,3-,6?,9+/m0/s1

InChIKey

PWFXLXMPGSLEOZ-QQVWSJFJSA-N

Compound name

(1R,10R)-5-amino-14-hydroxy-14-oxo-13,15,18-trioxa-2,4,6,9-tetraza-14lambda5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,11-dione

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]+	346.054696	180.9
[M+Na]+	368.036638	188.6
[M-H]-	344.040144	176.9
[M+NH4]+	363.081243	186.4
[M+K]+	384.010578	187.3
[M+H-H2O]+	328.044680	169.1
[M+HCOO]-	390.045621	187.7
[M+CH3COO]-	404.061271	187.1
[M+Na-2H]-	366.022086	183.2
[M]+	345.04687142	175.5
[M]-	345.04796858	175.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

346.054696

180.9

[M+Na]+

368.036638

188.6

[M-H]-

344.040144

176.9

[M+NH4]+

363.081243

186.4

[M+K]+

384.010578

187.3

[M+H-H2O]+

328.044680

169.1

[M+HCOO]-

390.045621

187.7

[M+CH3COO]-

404.061271

187.1

[M+Na-2H]-

366.022086

183.2

[M]+

345.04687142

175.5

[M]-

345.04796858

175.5

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

Cyclic pyranopterin phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe