CID 156461318

Talorasib

Structural Information

Molecular Formula
C32H34ClFN6O3
SMILES
CN1CCC[C@H]1COC2=NC3=C(CO[C@@H](C3)C4=CC=CC5=C4C(=CC=C5)Cl)C(=N2)N6CCN([C@H](C6)CC#N)C(=O)C(=C)F
InChI
InChI=1S/C32H34ClFN6O3/c1-20(34)31(41)40-15-14-39(17-22(40)11-12-35)30-25-19-42-28(24-9-3-6-21-7-4-10-26(33)29(21)24)16-27(25)36-32(37-30)43-18-23-8-5-13-38(23)2/h3-4,6-7,9-10,22-23,28H,1,5,8,11,13-19H2,2H3/t22-,23-,28-/m0/s1
InChIKey
DOUDKPJUSUTSCJ-LXWOLXCRSA-N
Compound name
2-[(2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

604.2365 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.24378 237.1
[M+Na]+ 627.22572 243.0
[M-H]- 603.22922 237.9
[M+NH4]+ 622.27032 233.8
[M+K]+ 643.19966 230.9
[M+H-H2O]+ 587.23376 214.8
[M+HCOO]- 649.23470 231.2
[M+CH3COO]- 663.25035 237.2
[M+Na-2H]- 625.21117 227.7
[M]+ 604.23595 228.3
[M]- 604.23705 228.3
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.