PubChemLite - Trk-170 (C23H20Cl2N4O3)

Structural Information

Molecular Formula

SMILES

CN(C1=CC=C(C=C1)/C=C/C[C@@H](C(=O)O)NC(=O)C2=C(C=CC=C2Cl)Cl)C3=NC=CC=N3

InChI

InChI=1S/C23H20Cl2N4O3/c1-29(23-26-13-4-14-27-23)16-11-9-15(10-12-16)5-2-8-19(22(31)32)28-21(30)20-17(24)6-3-7-18(20)25/h2-7,9-14,19H,8H2,1H3,(H,28,30)(H,31,32)/b5-2+/t19-/m0/s1

InChIKey

ZKQVWGWBOWLLFL-XUYKHGSPSA-N

Compound name

(E,2S)-2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic 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]+	471.09853	205.9
[M+Na]+	493.08047	211.1
[M-H]-	469.08397	211.9
[M+NH4]+	488.12507	211.2
[M+K]+	509.05441	204.4
[M+H-H2O]+	453.08851	195.5
[M+HCOO]-	515.08945	215.6
[M+CH3COO]-	529.10510	236.9
[M+Na-2H]-	491.06592	205.7
[M]+	470.09070	210.0
[M]-	470.09180	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.09853

205.9

[M+Na]+

493.08047

211.1

[M-H]-

469.08397

211.9

[M+NH4]+

488.12507

211.2

[M+K]+

509.05441

204.4

[M+H-H2O]+

453.08851

195.5

[M+HCOO]-

515.08945

215.6

[M+CH3COO]-

529.10510

236.9

[M+Na-2H]-

491.06592

205.7

[M]+

470.09070

210.0

[M]-

470.09180

210.0

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

Trk-170

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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