PubChemLite - Grc-6211 (C22H20FN3O2)

Structural Information

Molecular Formula

SMILES

C1CC2(C1)C[C@H](C3=C(O2)C=CC(=C3)F)NC(=O)NC4=CC=CC5=C4C=CN=C5

InChI

InChI=1S/C22H20FN3O2/c23-15-5-6-20-17(11-15)19(12-22(28-20)8-2-9-22)26-21(27)25-18-4-1-3-14-13-24-10-7-16(14)18/h1,3-7,10-11,13,19H,2,8-9,12H2,(H2,25,26,27)/t19-/m1/s1

InChIKey

JADKHWDNSKIILG-LJQANCHMSA-N

Compound name

1-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-isoquinolin-5-ylurea

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]+	378.16124	186.0
[M+Na]+	400.14318	190.9
[M-H]-	376.14668	193.0
[M+NH4]+	395.18778	191.9
[M+K]+	416.11712	189.6
[M+H-H2O]+	360.15122	168.6
[M+HCOO]-	422.15216	200.4
[M+CH3COO]-	436.16781	193.9
[M+Na-2H]-	398.12863	192.2
[M]+	377.15341	190.2
[M]-	377.15451	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.16124

186.0

[M+Na]+

400.14318

190.9

[M-H]-

376.14668

193.0

[M+NH4]+

395.18778

191.9

[M+K]+

416.11712

189.6

[M+H-H2O]+

360.15122

168.6

[M+HCOO]-

422.15216

200.4

[M+CH3COO]-

436.16781

193.9

[M+Na-2H]-

398.12863

192.2

[M]+

377.15341

190.2

[M]-

377.15451

190.2

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

Grc-6211

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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