PubChemLite - Mk-0952 (C28H22FN3O4)

Structural Information

Molecular Formula

SMILES

C1CC1NC(=O)C2=CN(C3=C(C2=O)C=CC=N3)C4=CC=CC(=C4)C5=CC(=C(C=C5)[C@@H]6C[C@H]6C(=O)O)F

InChI

InChI=1S/C28H22FN3O4/c29-24-12-16(6-9-19(24)21-13-22(21)28(35)36)15-3-1-4-18(11-15)32-14-23(27(34)31-17-7-8-17)25(33)20-5-2-10-30-26(20)32/h1-6,9-12,14,17,21-22H,7-8,13H2,(H,31,34)(H,35,36)/t21-,22+/m0/s1

InChIKey

PSYPBAHXIIVDCJ-FCHUYYIVSA-N

Compound name

(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid

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]+	484.16670	212.6
[M+Na]+	506.14864	219.6
[M-H]-	482.15214	222.1
[M+NH4]+	501.19324	207.8
[M+K]+	522.12258	212.6
[M+H-H2O]+	466.15668	203.1
[M+HCOO]-	528.15762	226.8
[M+CH3COO]-	542.17327	217.3
[M+Na-2H]-	504.13409	210.3
[M]+	483.15887	215.4
[M]-	483.15997	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.16670

212.6

[M+Na]+

506.14864

219.6

[M-H]-

482.15214

222.1

[M+NH4]+

501.19324

207.8

[M+K]+

522.12258

212.6

[M+H-H2O]+

466.15668

203.1

[M+HCOO]-

528.15762

226.8

[M+CH3COO]-

542.17327

217.3

[M+Na-2H]-

504.13409

210.3

[M]+

483.15887

215.4

[M]-

483.15997

215.4

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

Mk-0952

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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