CID 53340771

Glpg0187

Structural Information

Molecular Formula
C29H37N7O5S
SMILES
CC1=C(N=C(N=C1N2CCC(CC2)C3=NC4=C(CCCN4)C=C3)C)NC[C@@H](C(=O)O)NS(=O)(=O)C5=CC=C(C=C5)OC
InChI
InChI=1S/C29H37N7O5S/c1-18-26(31-17-25(29(37)38)35-42(39,40)23-9-7-22(41-3)8-10-23)32-19(2)33-28(18)36-15-12-20(13-16-36)24-11-6-21-5-4-14-30-27(21)34-24/h6-11,20,25,35H,4-5,12-17H2,1-3H3,(H,30,34)(H,37,38)(H,31,32,33)/t25-/m0/s1
InChIKey
CXHCNOMGODVIKB-VWLOTQADSA-N
Compound name
(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

89
Patents

595.2577 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.26498 231.8
[M+Na]+ 618.24692 241.1
[M+NH4]+ 613.29152 233.4
[M+K]+ 634.22086 235.9
[M-H]- 594.25042 235.3
[M+Na-2H]- 616.23237 237.2
[M]+ 595.25715 234.0
[M]- 595.25825 234.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe