PubChemLite - Schembl12152006 (C28H23FN6O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C4=CC=CC=N4)C(=NC#N)C5=CC=CC=C5

InChI

InChI=1S/C28H23FN6O2/c1-18-16-34(27(33-17-30)19-7-3-2-4-8-19)13-14-35(18)28(37)26(36)21-15-32-25-20(10-11-22(29)24(21)25)23-9-5-6-12-31-23/h2-12,15,18,32H,13-14,16H2,1H3/t18-/m0/s1

InChIKey

KGJYRDNOBNQYSB-SFHVURJKSA-N

Compound name

[[(3S)-4-[2-(4-fluoro-7-pyridin-2-yl-1H-indol-3-yl)-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide

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]+	495.19393	220.4
[M+Na]+	517.17587	227.2
[M-H]-	493.17937	223.0
[M+NH4]+	512.22047	221.5
[M+K]+	533.14981	215.9
[M+H-H2O]+	477.18391	199.2
[M+HCOO]-	539.18485	228.4
[M+CH3COO]-	553.20050	223.4
[M+Na-2H]-	515.16132	216.4
[M]+	494.18610	210.5
[M]-	494.18720	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.19393

220.4

[M+Na]+

517.17587

227.2

[M-H]-

493.17937

223.0

[M+NH4]+

512.22047

221.5

[M+K]+

533.14981

215.9

[M+H-H2O]+

477.18391

199.2

[M+HCOO]-

539.18485

228.4

[M+CH3COO]-

553.20050

223.4

[M+Na-2H]-

515.16132

216.4

[M]+

494.18610

210.5

[M]-

494.18720

210.5

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

Schembl12152006

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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