CID 54671008

Raltegravir

Structural Information

Molecular Formula
C20H21FN6O5
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

compound 2d structure
7
Annotation Hits

1738
References

16714
Patents

444.15573 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.