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 210.4
[M+Na]+ 558.22242 216.5
[M-H]- 534.22592 205.8
[M+NH4]+ 553.26702 206.7
[M+K]+ 574.19636 207.8
[M+H-H2O]+ 518.23046 187.5
[M+HCOO]- 580.23140 206.0
[M+CH3COO]- 594.24705 209.3
[M+Na-2H]- 556.20787 209.3
[M]+ 535.23265 209.9
[M]- 535.23375 209.9
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