PubChemLite - 25212-74-2 (C28H25F2N3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C2C3=C(C(=C(C=C3)F)F)OCC=CC4(CCC4)N5CN2N6C=CC(=O)C(=C6C5=O)O

InChI

InChI=1S/C28H25F2N3O4/c1-17-6-2-3-7-18(17)23-19-8-9-20(29)22(30)26(19)37-15-5-13-28(11-4-12-28)31-16-33(23)32-14-10-21(34)25(35)24(32)27(31)36/h2-3,5-10,13-14,23,35H,4,11-12,15-16H2,1H3

InChIKey

DVQJJGMMUCMSMB-UHFFFAOYSA-N

Compound name

6,7-difluoro-17-hydroxy-2-(2-methylphenyl)spiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-13,1'-cyclobutane]-15,18-dione

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]+	506.18858	224.7
[M+Na]+	528.17052	233.4
[M-H]-	504.17402	225.0
[M+NH4]+	523.21512	222.2
[M+K]+	544.14446	230.7
[M+H-H2O]+	488.17856	207.8
[M+HCOO]-	550.17950	227.7
[M+CH3COO]-	564.19515	228.5
[M+Na-2H]-	526.15597	223.6
[M]+	505.18075	228.2
[M]-	505.18185	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.18858

224.7

[M+Na]+

528.17052

233.4

[M-H]-

504.17402

225.0

[M+NH4]+

523.21512

222.2

[M+K]+

544.14446

230.7

[M+H-H2O]+

488.17856

207.8

[M+HCOO]-

550.17950

227.7

[M+CH3COO]-

564.19515

228.5

[M+Na-2H]-

526.15597

223.6

[M]+

505.18075

228.2

[M]-

505.18185

228.2

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

25212-74-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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