PubChemLite - 942918-07-2 (C30H33N7O)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=N1)C2=CC=C(C=C2)NC(=O)N(C)C)C3=C4C=C(NC4=NC=C3)C5=CC=CC(=C5)CN(C)C

InChI

InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)

InChIKey

QTBWCSQGBMPECM-UHFFFAOYSA-N

Compound name

3-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-dimethylurea

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]+	508.28194	224.6
[M+Na]+	530.26388	230.3
[M-H]-	506.26738	236.2
[M+NH4]+	525.30848	229.7
[M+K]+	546.23782	223.9
[M+H-H2O]+	490.27192	211.8
[M+HCOO]-	552.27286	245.1
[M+CH3COO]-	566.28851	231.8
[M+Na-2H]-	528.24933	222.8
[M]+	507.27411	228.8
[M]-	507.27521	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.28194

224.6

[M+Na]+

530.26388

230.3

[M-H]-

506.26738

236.2

[M+NH4]+

525.30848

229.7

[M+K]+

546.23782

223.9

[M+H-H2O]+

490.27192

211.8

[M+HCOO]-

552.27286

245.1

[M+CH3COO]-

566.28851

231.8

[M+Na-2H]-

528.24933

222.8

[M]+

507.27411

228.8

[M]-

507.27521

228.8

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

942918-07-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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