Raltegravir-sulfate (m2) (C20H21FN6O8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H21FN6O8S/c1-10-25-26-17(34-10)16(29)24-20(2,3)19-23-13(14(18(30)27(19)4)35-36(31,32)33)15(28)22-9-11-5-7-12(21)8-6-11/h5-8H,9H2,1-4H3,(H,22,28)(H,24,29)(H,31,32,33)

InChIKey

ORYYOUAZQBZZQM-UHFFFAOYSA-N

Compound name

[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-5-yl] hydrogen sulfate

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]+	525.119826	218.2
[M+Na]+	547.101768	225.2
[M-H]-	523.105274	223.0
[M+NH4]+	542.146373	218.0
[M+K]+	563.075708	222.9
[M+H-H2O]+	507.109810	208.3
[M+HCOO]-	569.110751	228.1
[M+CH3COO]-	583.126401	244.2
[M+Na-2H]-	545.087216	220.0
[M]+	524.11200142	225.2
[M]-	524.11309858	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.119826

218.2

[M+Na]+

547.101768

225.2

[M-H]-

523.105274

223.0

[M+NH4]+

542.146373

218.0

[M+K]+

563.075708

222.9

[M+H-H2O]+

507.109810

208.3

[M+HCOO]-

569.110751

228.1

[M+CH3COO]-

583.126401

244.2

[M+Na-2H]-

545.087216

220.0

[M]+

524.11200142

225.2

[M]-

524.11309858

225.2

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

Raltegravir-sulfate (m2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe