PubChemLite - Ifetroban (C25H32N2O5)

Structural Information

Molecular Formula

SMILES

CCCCCNC(=O)C1=COC(=N1)[C@@H]2[C@H]3CC[C@@H]([C@@H]2CC4=CC=CC=C4CCC(=O)O)O3

InChI

InChI=1S/C25H32N2O5/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29)/t18-,20-,21+,23-/m0/s1

InChIKey

BBPRUNPUJIUXSE-DXKRWKNPSA-N

Compound name

3-[2-[[(1S,2R,3S,4R)-3-[4-(pentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic 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]+	441.23838	208.8
[M+Na]+	463.22032	211.5
[M-H]-	439.22382	216.4
[M+NH4]+	458.26492	219.7
[M+K]+	479.19426	209.5
[M+H-H2O]+	423.22836	202.9
[M+HCOO]-	485.22930	223.9
[M+CH3COO]-	499.24495	230.9
[M+Na-2H]-	461.20577	203.4
[M]+	440.23055	213.3
[M]-	440.23165	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.23838

208.8

[M+Na]+

463.22032

211.5

[M-H]-

439.22382

216.4

[M+NH4]+

458.26492

219.7

[M+K]+

479.19426

209.5

[M+H-H2O]+

423.22836

202.9

[M+HCOO]-

485.22930

223.9

[M+CH3COO]-

499.24495

230.9

[M+Na-2H]-

461.20577

203.4

[M]+

440.23055

213.3

[M]-

440.23165

213.3

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

Ifetroban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe