CID 134210715

Tivumecirnon

Structural Information

Molecular Formula
C24H27Cl2F3N6O
SMILES
C[C@H](C1=C(C=C(C=C1)Cl)Cl)N2C3=NC(=CN=C3C(=N2)C(F)(F)F)N4CC(C4)[C@H]5CCCN(C5)CCO
InChI
InChI=1S/C24H27Cl2F3N6O/c1-14(18-5-4-17(25)9-19(18)26)35-23-21(22(32-35)24(27,28)29)30-10-20(31-23)34-12-16(13-34)15-3-2-6-33(11-15)7-8-36/h4-5,9-10,14-16,36H,2-3,6-8,11-13H2,1H3/t14-,15+/m1/s1
InChIKey
AKSVALRPYDVQBS-CABCVRRESA-N
Compound name
2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

872
Patents

542.15753 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.16481 218.0
[M+Na]+ 565.14675 225.5
[M+NH4]+ 560.19135 217.5
[M+K]+ 581.12069 222.1
[M-H]- 541.15025 214.6
[M+Na-2H]- 563.13220 218.9
[M]+ 542.15698 217.3
[M]- 542.15808 217.3
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

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