PubChemLite - Lartesertib (C23H21FN6O3)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=C1C2=C(C=C3C(=C2)C4=C(C=N3)N(C(=O)N4C5=C(C=NC=C5OC)F)C)OC)C

InChI

InChI=1S/C23H21FN6O3/c1-12-15(11-28(2)27-12)13-6-14-17(7-19(13)32-4)26-9-18-21(14)30(23(31)29(18)3)22-16(24)8-25-10-20(22)33-5/h6-11H,1-5H3

InChIKey

WNEFOSMCGCLLJU-UHFFFAOYSA-N

Compound name

8-(1,3-dimethylpyrazol-4-yl)-1-(3-fluoro-5-methoxypyridin-4-yl)-7-methoxy-3-methylimidazo[4,5-c]quinolin-2-one

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]+	449.17320	213.2
[M+Na]+	471.15514	229.2
[M-H]-	447.15864	219.6
[M+NH4]+	466.19974	220.6
[M+K]+	487.12908	220.9
[M+H-H2O]+	431.16318	200.9
[M+HCOO]-	493.16412	230.0
[M+CH3COO]-	507.17977	222.9
[M+Na-2H]-	469.14059	211.1
[M]+	448.16537	223.5
[M]-	448.16647	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.17320

213.2

[M+Na]+

471.15514

229.2

[M-H]-

447.15864

219.6

[M+NH4]+

466.19974

220.6

[M+K]+

487.12908

220.9

[M+H-H2O]+

431.16318

200.9

[M+HCOO]-

493.16412

230.0

[M+CH3COO]-

507.17977

222.9

[M+Na-2H]-

469.14059

211.1

[M]+

448.16537

223.5

[M]-

448.16647

223.5

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

Lartesertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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