CID 5495792

1-(4-methoxy-7h-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2r)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C24H21F3N6O4
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=NC=CC(=C23)OC)C(=O)C4=CC=C(C=C4)C5(N=N5)C(F)(F)F
InChI
InChI=1S/C24H21F3N6O4/c1-13-12-32(21(35)14-3-5-15(6-4-14)23(30-31-23)24(25,26)27)9-10-33(13)22(36)19(34)16-11-29-20-18(16)17(37-2)7-8-28-20/h3-8,11,13H,9-10,12H2,1-2H3,(H,28,29)/t13-/m1/s1
InChIKey
APGBAFQCIBMNCU-CYBMUJFWSA-N
Compound name
1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2R)-2-methyl-4-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]piperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.15765 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.16493 227.1
[M+Na]+ 537.14687 236.5
[M-H]- 513.15037 228.9
[M+NH4]+ 532.19147 224.3
[M+K]+ 553.12081 227.8
[M+H-H2O]+ 497.15491 214.3
[M+HCOO]- 559.15585 232.8
[M+CH3COO]- 573.17150 231.0
[M+Na-2H]- 535.13232 224.5
[M]+ 514.15710 227.3
[M]- 514.15820 227.3
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

No patent data available for this compound.