PubChemLite - Deaminocozymase (C21H27N6O15P2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CNC5=O)O)O)O)O)C(=O)N

InChI

InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1

InChIKey

DGVSIBCCYUVRNA-UHFFFAOYSA-O

Compound name

[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 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]+	666.10823	223.9
[M+Na]+	688.09017	230.2
[M+NH4]+	683.13477	226.6
[M+K]+	704.06411	230.4
[M-H]-	664.09367	220.8
[M+Na-2H]-	686.07562	224.5
[M]+	665.10040	224.6
[M]-	665.10150	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.10823

223.9

[M+Na]+

688.09017

230.2

[M+NH4]+

683.13477

226.6

[M+K]+

704.06411

230.4

[M-H]-

664.09367

220.8

[M+Na-2H]-

686.07562

224.5

[M]+

665.10040

224.6

[M]-

665.10150

224.6

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

Deaminocozymase

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe