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

26
References

182
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 236.2
[M+Na]+ 557.25228 245.6
[M-H]- 533.25578 245.7
[M+NH4]+ 552.29688 236.7
[M+K]+ 573.22622 235.9
[M+H-H2O]+ 517.26032 225.5
[M+HCOO]- 579.26126 244.4
[M+CH3COO]- 593.27691 241.0
[M+Na-2H]- 555.23773 229.6
[M]+ 534.26251 237.8
[M]- 534.26361 237.8
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.