CID 130298939

Eclitasertib

Structural Information

Molecular Formula
C19H18N6O3
SMILES
CN1C(=O)[C@H](COC2=C1N=CC=C2)NC(=O)C3=NNC(=N3)CC4=CC=CC=C4
InChI
InChI=1S/C19H18N6O3/c1-25-17-14(8-5-9-20-17)28-11-13(19(25)27)21-18(26)16-22-15(23-24-16)10-12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,21,26)(H,22,23,24)/t13-/m0/s1
InChIKey
XUZICJHIIJCKQQ-ZDUSSCGKSA-N
Compound name
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1026
Patents

378.14404 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.15132 193.4
[M+Na]+ 401.13326 204.1
[M+NH4]+ 396.17786 196.8
[M+K]+ 417.10720 201.9
[M-H]- 377.13676 196.4
[M+Na-2H]- 399.11871 198.0
[M]+ 378.14349 195.5
[M]- 378.14459 195.5
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