CID 72548788

Guretolimod

Structural Information

Molecular Formula
C24H34F3N5O4
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

compound 2d structure
2
Annotation Hits

0
References

793
Patents

513.2563 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.26358 217.0
[M+Na]+ 536.24552 220.7
[M+NH4]+ 531.29012 216.4
[M+K]+ 552.21946 218.4
[M-H]- 512.24902 213.2
[M+Na-2H]- 534.23097 216.8
[M]+ 513.25575 215.6
[M]- 513.25685 215.6
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

patents stripe