Ce-245677 (C24H22Cl2N6O3)

Structural Information

Molecular Formula

SMILES

CC(C)N1C=C(C2=C(N=CN=C21)N)C(=O)C3=CC(=C(C=C3)OC)NC(=O)NC4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C24H22Cl2N6O3/c1-12(2)32-10-15(20-22(27)28-11-29-23(20)32)21(33)13-4-7-19(35-3)18(8-13)31-24(34)30-17-6-5-14(25)9-16(17)26/h4-12H,1-3H3,(H2,27,28,29)(H2,30,31,34)

InChIKey

VFCRSIORGUNNGT-UHFFFAOYSA-N

Compound name

1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(2,4-dichlorophenyl)urea

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]+	513.12032	219.5
[M+Na]+	535.10226	228.5
[M-H]-	511.10576	226.9
[M+NH4]+	530.14686	225.3
[M+K]+	551.07620	221.9
[M+H-H2O]+	495.11030	209.3
[M+HCOO]-	557.11124	230.4
[M+CH3COO]-	571.12689	226.9
[M+Na-2H]-	533.08771	218.2
[M]+	512.11249	226.8
[M]-	512.11359	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.12032

219.5

[M+Na]+

535.10226

228.5

[M-H]-

511.10576

226.9

[M+NH4]+

530.14686

225.3

[M+K]+

551.07620

221.9

[M+H-H2O]+

495.11030

209.3

[M+HCOO]-

557.11124

230.4

[M+CH3COO]-

571.12689

226.9

[M+Na-2H]-

533.08771

218.2

[M]+

512.11249

226.8

[M]-

512.11359

226.8

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

Ce-245677

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe