CID 155296110

Resencatinib

Structural Information

Molecular Formula
C30H29N7O3
SMILES
C[C@](COC1=CN2C(=C(C=N2)C#N)C(=C1)C3=CN=C(C=C3)N4CC5CC(C4)N5CC6=CN=C(C=C6)OC)(C#C)O
InChI
InChI=1S/C30H29N7O3/c1-4-30(2,38)19-40-25-10-26(29-22(11-31)14-34-37(29)18-25)21-6-7-27(32-13-21)35-16-23-9-24(17-35)36(23)15-20-5-8-28(39-3)33-12-20/h1,5-8,10,12-14,18,23-24,38H,9,15-17,19H2,2-3H3/t23?,24?,30-/m1/s1
InChIKey
WNPSOODWDSNATA-DPHZAUTASA-N
Compound name
6-[(2R)-2-hydroxy-2-methylbut-3-ynoxy]-4-[6-[6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridin-3-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

535.2332 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.24048 237.9
[M+Na]+ 558.22242 245.3
[M+NH4]+ 553.26702 234.8
[M+K]+ 574.19636 235.3
[M-H]- 534.22592 226.3
[M+Na-2H]- 556.20787 231.4
[M]+ 535.23265 234.1
[M]- 535.23375 234.1
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