CID 90415637

Idh-305

Structural Information

Molecular Formula
C23H22F4N6O2
SMILES
CC1=CC(=NC=C1C2=CC(=NC=C2)C(F)(F)F)[C@H](C)NC3=NC=CC(=N3)N4[C@H](COC4=O)[C@H](C)F
InChI
InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)/t13-,14-,18+/m0/s1
InChIKey
DCGDPJCUIKLTDU-SUNYJGFJSA-N
Compound name
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

375
Patents

490.17404 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.18132 210.3
[M+Na]+ 513.16326 218.4
[M+NH4]+ 508.20786 210.9
[M+K]+ 529.13720 216.4
[M-H]- 489.16676 209.2
[M+Na-2H]- 511.14871 213.5
[M]+ 490.17349 210.6
[M]- 490.17459 210.6
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