CID 172991801

Oric-114

Structural Information

Molecular Formula
C35H40F2N8O4
SMILES
C=CC(=O)NC1=C(C=C(C(=C1)NC2=CC(=NC=N2)N3[C@H](CCO3)C4=CC(=CC(=C4)F)F)C(=O)O)N5CCC(CC5)N6CCN(CC6)C7CC7
InChI
InChI=1S/C35H40F2N8O4/c1-2-34(46)41-29-19-28(40-32-20-33(39-21-38-32)45-30(7-14-49-45)22-15-23(36)17-24(37)16-22)27(35(47)48)18-31(29)44-8-5-26(6-9-44)43-12-10-42(11-13-43)25-3-4-25/h2,15-21,25-26,30H,1,3-14H2,(H,41,46)(H,47,48)(H,38,39,40)/t30-/m1/s1
InChIKey
MSIHWUDQPVKDLP-SSEXGKCCSA-N
Compound name
5-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-[[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-(prop-2-enoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.3141 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.32138 257.6
[M+Na]+ 697.30332 258.6
[M-H]- 673.30682 265.8
[M+NH4]+ 692.34792 242.8
[M+K]+ 713.27726 249.1
[M+H-H2O]+ 657.31136 241.9
[M+HCOO]- 719.31230 258.9
[M+CH3COO]- 733.32795 256.1
[M+Na-2H]- 695.28877 246.6
[M]+ 674.31355 249.1
[M]- 674.31465 249.1
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.