PubChemLite - Olorofim (C28H27FN6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(N1C)C(=O)C(=O)NC2=CC=C(C=C2)N3CCN(CC3)C4=NC=C(C=N4)F)C5=CC=CC=C5

InChI

InChI=1S/C28H27FN6O2/c1-19-16-24(20-6-4-3-5-7-20)25(33(19)2)26(36)27(37)32-22-8-10-23(11-9-22)34-12-14-35(15-13-34)28-30-17-21(29)18-31-28/h3-11,16-18H,12-15H2,1-2H3,(H,32,37)

InChIKey

SUFPWYYDCOKDLL-UHFFFAOYSA-N

Compound name

2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide

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]+	499.22524	221.7
[M+Na]+	521.20718	226.5
[M-H]-	497.21068	229.4
[M+NH4]+	516.25178	221.6
[M+K]+	537.18112	217.8
[M+H-H2O]+	481.21522	205.7
[M+HCOO]-	543.21616	232.8
[M+CH3COO]-	557.23181	226.4
[M+Na-2H]-	519.19263	217.4
[M]+	498.21741	217.3
[M]-	498.21851	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.22524

221.7

[M+Na]+

521.20718

226.5

[M-H]-

497.21068

229.4

[M+NH4]+

516.25178

221.6

[M+K]+

537.18112

217.8

[M+H-H2O]+

481.21522

205.7

[M+HCOO]-

543.21616

232.8

[M+CH3COO]-

557.23181

226.4

[M+Na-2H]-

519.19263

217.4

[M]+

498.21741

217.3

[M]-

498.21851

217.3

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

Olorofim

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe