PubChemLite - Arq 531 (C25H23ClN4O4)

Structural Information

Molecular Formula

SMILES

C1C[C@H](OC[C@@H]1NC2=NC=NC3=C2C(=CN3)C(=O)C4=C(C=C(C=C4)OC5=CC=CC=C5)Cl)CO

InChI

InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1

InChIKey

JSFCZQSJQXFJDS-QAPCUYQASA-N

Compound name

(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

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]+	479.14806	210.0
[M+Na]+	501.13000	215.9
[M-H]-	477.13350	217.5
[M+NH4]+	496.17460	213.1
[M+K]+	517.10394	209.2
[M+H-H2O]+	461.13804	197.9
[M+HCOO]-	523.13898	218.7
[M+CH3COO]-	537.15463	216.3
[M+Na-2H]-	499.11545	210.4
[M]+	478.14023	210.7
[M]-	478.14133	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.14806

210.0

[M+Na]+

501.13000

215.9

[M-H]-

477.13350

217.5

[M+NH4]+

496.17460

213.1

[M+K]+

517.10394

209.2

[M+H-H2O]+

461.13804

197.9

[M+HCOO]-

523.13898

218.7

[M+CH3COO]-

537.15463

216.3

[M+Na-2H]-

499.11545

210.4

[M]+

478.14023

210.7

[M]-

478.14133

210.7

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

Arq 531

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe