PubChemLite - Chembl113383 (C17H20N7O7P)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NCC(CN2C=NC3=C(N=C(N=C32)N)N)OCP(=O)(O)O)C(=O)O

InChI

InChI=1S/C17H20N7O7P/c18-13-12-14(23-17(19)22-13)24(7-21-12)6-9(31-8-32(28,29)30)5-20-15(25)10-3-1-2-4-11(10)16(26)27/h1-4,7,9H,5-6,8H2,(H,20,25)(H,26,27)(H2,28,29,30)(H4,18,19,22,23)

InChIKey

APCYPZIULDGQKE-UHFFFAOYSA-N

Compound name

2-[[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]carbamoyl]benzoic 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]+	466.12346	198.6
[M+Na]+	488.10540	201.9
[M-H]-	464.10890	197.0
[M+NH4]+	483.15000	200.5
[M+K]+	504.07934	200.7
[M+H-H2O]+	448.11344	186.9
[M+HCOO]-	510.11438	217.6
[M+CH3COO]-	524.13003	235.7
[M+Na-2H]-	486.09085	198.8
[M]+	465.11563	199.0
[M]-	465.11673	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.12346

198.6

[M+Na]+

488.10540

201.9

[M-H]-

464.10890

197.0

[M+NH4]+

483.15000

200.5

[M+K]+

504.07934

200.7

[M+H-H2O]+

448.11344

186.9

[M+HCOO]-

510.11438

217.6

[M+CH3COO]-

524.13003

235.7

[M+Na-2H]-

486.09085

198.8

[M]+

465.11563

199.0

[M]-

465.11673

199.0

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

Chembl113383

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe