CID 154623230

Deucrictibant

Structural Information

Molecular Formula
C25H23ClF3N5O3
SMILES
[2H][C@](C)(C1=C(C(=CC(=C1)F)Cl)COC2=CC=CC3=C(C=C(N=C32)C)C4=NC=NN4C)NC(=O)COC(F)F
InChI
InChI=1S/C25H23ClF3N5O3/c1-13-7-18(24-30-12-31-34(24)3)16-5-4-6-21(23(16)32-13)36-10-19-17(8-15(27)9-20(19)26)14(2)33-22(35)11-37-25(28)29/h4-9,12,14,25H,10-11H2,1-3H3,(H,33,35)/t14-/m0/s1/i14D
InChIKey
ZTCLCSCHTACERP-WTDRUJNCSA-N
Compound name
N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

616
Patents

534.15045 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.15773 222.4
[M+Na]+ 557.13967 233.5
[M+NH4]+ 552.18427 224.3
[M+K]+ 573.11361 229.3
[M-H]- 533.14317 221.2
[M+Na-2H]- 555.12512 226.4
[M]+ 534.14990 223.6
[M]- 534.15100 223.6
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