PubChemLite - Ndi-101150 (C27H27FN6O2)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=C(C=CC(=N1)NC2=C3C(=C(C=C2)C4=CN=C5N4C=CC(=C5)F)CNC3=O)[C@@H]6CCOC6

InChI

InChI=1S/C27H27FN6O2/c1-33(2)14-22-18(16-8-10-36-15-16)4-6-24(32-22)31-21-5-3-19(20-12-30-27(35)26(20)21)23-13-29-25-11-17(28)7-9-34(23)25/h3-7,9,11,13,16H,8,10,12,14-15H2,1-2H3,(H,30,35)(H,31,32)/t16-/m1/s1

InChIKey

QOMXZMCZISKNPU-MRXNPFEDSA-N

Compound name

7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]pyridin-2-yl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-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]+	487.22524	212.0
[M+Na]+	509.20718	219.3
[M-H]-	485.21068	222.8
[M+NH4]+	504.25178	219.2
[M+K]+	525.18112	213.2
[M+H-H2O]+	469.21522	200.9
[M+HCOO]-	531.21616	227.7
[M+CH3COO]-	545.23181	219.7
[M+Na-2H]-	507.19263	207.5
[M]+	486.21741	212.9
[M]-	486.21851	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.22524

212.0

[M+Na]+

509.20718

219.3

[M-H]-

485.21068

222.8

[M+NH4]+

504.25178

219.2

[M+K]+

525.18112

213.2

[M+H-H2O]+

469.21522

200.9

[M+HCOO]-

531.21616

227.7

[M+CH3COO]-

545.23181

219.7

[M+Na-2H]-

507.19263

207.5

[M]+

486.21741

212.9

[M]-

486.21851

212.9

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

Ndi-101150

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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