PubChemLite - Raltegravir (C20H21FN6O5)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=C(C=C3)F

InChI

InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)

InChIKey

CZFFBEXEKNGXKS-UHFFFAOYSA-N

Compound name

N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide

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]+	445.16301	205.9
[M+Na]+	467.14495	213.9
[M-H]-	443.14845	210.7
[M+NH4]+	462.18955	208.9
[M+K]+	483.11889	210.4
[M+H-H2O]+	427.15299	194.5
[M+HCOO]-	489.15393	221.2
[M+CH3COO]-	503.16958	234.5
[M+Na-2H]-	465.13040	206.3
[M]+	444.15518	209.0
[M]-	444.15628	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.16301

205.9

[M+Na]+

467.14495

213.9

[M-H]-

443.14845

210.7

[M+NH4]+

462.18955

208.9

[M+K]+

483.11889

210.4

[M+H-H2O]+

427.15299

194.5

[M+HCOO]-

489.15393

221.2

[M+CH3COO]-

503.16958

234.5

[M+Na-2H]-

465.13040

206.3

[M]+

444.15518

209.0

[M]-

444.15628

209.0

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

Raltegravir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe