CID 155190269

Elenestinib

Structural Information

Molecular Formula
C27H29FN10O
SMILES
C[C@](C1=CC=C(C=C1)F)(C2=CN=C(N=C2)N3CCN(CC3)C4=NC=NN5C4=CC(=C5)C6=CN(N=C6)CCO)N
InChI
InChI=1S/C27H29FN10O/c1-27(29,21-2-4-23(28)5-3-21)22-14-30-26(31-15-22)36-8-6-35(7-9-36)25-24-12-19(17-38(24)34-18-32-25)20-13-33-37(16-20)10-11-39/h2-5,12-18,39H,6-11,29H2,1H3/t27-/m0/s1
InChIKey
IPMARPMXSFFZFG-MHZLTWQESA-N
Compound name
2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

293
Patents

528.251 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.25828 220.5
[M+Na]+ 551.24022 234.1
[M+NH4]+ 546.28482 222.8
[M+K]+ 567.21416 232.5
[M-H]- 527.24372 224.0
[M+Na-2H]- 549.22567 228.8
[M]+ 528.25045 223.2
[M]- 528.25155 223.2
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