CID 58486178

Ocifisertib

Structural Information

Molecular Formula
C33H34N4O3
SMILES
C[C@@H]1CN(C[C@@H](O1)C)CC2=CC=C(C=C2)/C=C/C3=NNC4=C3C=CC(=C4)[C@@H]5C[C@]56C7=C(C=CC(=C7)OC)NC6=O
InChI
InChI=1S/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/m0/s1
InChIKey
DADASRPKWOGKCU-FVTQAUBDSA-N
Compound name
(2'S,3R)-2'-[3-[(E)-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

157
Patents

534.26306 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.27034 235.3
[M+Na]+ 557.25228 252.5
[M+NH4]+ 552.29688 243.3
[M+K]+ 573.22622 246.1
[M-H]- 533.25578 249.9
[M+Na-2H]- 555.23773 243.2
[M]+ 534.26251 243.4
[M]- 534.26361 243.4
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