2-hydroxybenzoyl-amp(1-) (C17H18N5O9P)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O

InChI

InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1

InChIKey

AESBJQJIAHTCHE-XNIJJKJLSA-N

Compound name

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-hydroxybenzoate

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]+	468.091506	197.4
[M+Na]+	490.073448	202.2
[M-H]-	466.076954	199.3
[M+NH4]+	485.118053	199.7
[M+K]+	506.047388	202.4
[M+H-H2O]+	450.081490	186.7
[M+HCOO]-	512.082431	213.5
[M+CH3COO]-	526.098081	227.0
[M+Na-2H]-	488.058896	195.5
[M]+	467.08368142	199.8
[M]-	467.08477858	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.091506

197.4

[M+Na]+

490.073448

202.2

[M-H]-

466.076954

199.3

[M+NH4]+

485.118053

199.7

[M+K]+

506.047388

202.4

[M+H-H2O]+

450.081490

186.7

[M+HCOO]-

512.082431

213.5

[M+CH3COO]-

526.098081

227.0

[M+Na-2H]-

488.058896

195.5

[M]+

467.08368142

199.8

[M]-

467.08477858

199.8

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

2-hydroxybenzoyl-amp(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe