PubChemLite - Guretolimod (C24H34F3N5O4)

Structural Information

Molecular Formula

SMILES

CCC[C@@H](CCO)NC1=NC(=NC(=C1CC2=C(C=C(C=C2)CN(CC(=O)O)CC(F)(F)F)OC)C)N

InChI

InChI=1S/C24H34F3N5O4/c1-4-5-18(8-9-33)30-22-19(15(2)29-23(28)31-22)11-17-7-6-16(10-20(17)36-3)12-32(13-21(34)35)14-24(25,26)27/h6-7,10,18,33H,4-5,8-9,11-14H2,1-3H3,(H,34,35)(H3,28,29,30,31)/t18-/m0/s1

InChIKey

XWGKZKKNJOQUSG-SFHVURJKSA-N

Compound name

2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic 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]+	514.26358	224.3
[M+Na]+	536.24552	227.2
[M-H]-	512.24902	222.3
[M+NH4]+	531.29012	226.2
[M+K]+	552.21946	223.2
[M+H-H2O]+	496.25356	211.0
[M+HCOO]-	558.25450	236.6
[M+CH3COO]-	572.27015	253.6
[M+Na-2H]-	534.23097	220.2
[M]+	513.25575	224.0
[M]-	513.25685	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.26358

224.3

[M+Na]+

536.24552

227.2

[M-H]-

512.24902

222.3

[M+NH4]+

531.29012

226.2

[M+K]+

552.21946

223.2

[M+H-H2O]+

496.25356

211.0

[M+HCOO]-

558.25450

236.6

[M+CH3COO]-

572.27015

253.6

[M+Na-2H]-

534.23097

220.2

[M]+

513.25575

224.0

[M]-

513.25685

224.0

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

Guretolimod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe