PubChemLite - Chembl281124 (C30H24FN5O6)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC2=C(C=C1)OC(=N2)C(=O)C(CC3=CC=CC=C3)NC(=O)CN4C(=NC=C(C4=O)N)C5=CC=C(C=C5)F

InChI

InChI=1S/C30H24FN5O6/c1-41-30(40)19-9-12-24-22(14-19)35-28(42-24)26(38)23(13-17-5-3-2-4-6-17)34-25(37)16-36-27(33-15-21(32)29(36)39)18-7-10-20(31)11-8-18/h2-12,14-15,23H,13,16,32H2,1H3,(H,34,37)

InChIKey

YGRSMPVCBHOYMS-UHFFFAOYSA-N

Compound name

methyl 2-[2-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-1,3-benzoxazole-5-carboxylate

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]+	570.17838	234.2
[M+Na]+	592.16032	239.7
[M-H]-	568.16382	244.0
[M+NH4]+	587.20492	233.0
[M+K]+	608.13426	235.9
[M+H-H2O]+	552.16836	220.2
[M+HCOO]-	614.16930	249.9
[M+CH3COO]-	628.18495	259.0
[M+Na-2H]-	590.14577	232.3
[M]+	569.17055	238.2
[M]-	569.17165	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.17838

234.2

[M+Na]+

592.16032

239.7

[M-H]-

568.16382

244.0

[M+NH4]+

587.20492

233.0

[M+K]+

608.13426

235.9

[M+H-H2O]+

552.16836

220.2

[M+HCOO]-

614.16930

249.9

[M+CH3COO]-

628.18495

259.0

[M+Na-2H]-

590.14577

232.3

[M]+

569.17055

238.2

[M]-

569.17165

238.2

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

Chembl281124

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe