PubChemLite - 2375421-82-0 (C23H23F2N5O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC=C1)F)C2=NC=CC(=N2)C(=O)NC3=C(C=CC(=C3)F)N4C[C@H](C[C@H]4CO)N

InChI

InChI=1S/C23H23F2N5O3/c1-33-20-4-2-3-16(25)21(20)22-27-8-7-17(28-22)23(32)29-18-9-13(24)5-6-19(18)30-11-14(26)10-15(30)12-31/h2-9,14-15,31H,10-12,26H2,1H3,(H,29,32)/t14-,15-/m0/s1

InChIKey

SUBYPZBREZXPCW-GJZGRUSLSA-N

Compound name

N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

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]+	456.18418	209.2
[M+Na]+	478.16612	219.3
[M+NH4]+	473.21072	212.1
[M+K]+	494.14006	215.6
[M-H]-	454.16962	211.8
[M+Na-2H]-	476.15157	214.5
[M]+	455.17635	210.8
[M]-	455.17745	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.18418

209.2

[M+Na]+

478.16612

219.3

[M+NH4]+

473.21072

212.1

[M+K]+

494.14006

215.6

[M-H]-

454.16962

211.8

[M+Na-2H]-

476.15157

214.5

[M]+

455.17635

210.8

[M]-

455.17745

210.8

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

2375421-82-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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