Ccris 5382 (C23H25N5O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC=C2OC[C@H](CNC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)O

InChI

InChI=1S/C23H25N5O6/c29-9-17-19(31)20(32)23(34-17)28-12-27-18-21(25-11-26-22(18)28)24-8-14(30)10-33-16-7-3-5-13-4-1-2-6-15(13)16/h1-7,11-12,14,17,19-20,23,29-32H,8-10H2,(H,24,25,26)/t14-,17+,19+,20+,23+/m0/s1

InChIKey

DIWZLEHFHZUKRM-KVXBPHRHSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]amino]purin-9-yl]oxolane-3,4-diol

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]+	468.187756	202.8
[M+Na]+	490.169698	208.5
[M-H]-	466.173204	206.5
[M+NH4]+	485.214303	206.4
[M+K]+	506.143638	204.4
[M+H-H2O]+	450.177740	193.2
[M+HCOO]-	512.178681	213.6
[M+CH3COO]-	526.194331	209.1
[M+Na-2H]-	488.155146	202.8
[M]+	467.17993142	205.4
[M]-	467.18102858	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.187756

202.8

[M+Na]+

490.169698

208.5

[M-H]-

466.173204

206.5

[M+NH4]+

485.214303

206.4

[M+K]+

506.143638

204.4

[M+H-H2O]+

450.177740

193.2

[M+HCOO]-

512.178681

213.6

[M+CH3COO]-

526.194331

209.1

[M+Na-2H]-

488.155146

202.8

[M]+

467.17993142

205.4

[M]-

467.18102858

205.4

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

Ccris 5382

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe