CID 160283094

Zongertinib

Structural Information

Molecular Formula
C29H29N9O2
SMILES
CC1=C(C=CC(=C1)NC2=NC=NC3=CN=C(N=C32)N4CCC(CC4)NC(=O)C=C)OC5=CC6=C(C=C5)N(C=N6)C
InChI
InChI=1S/C29H29N9O2/c1-4-26(39)34-19-9-11-38(12-10-19)29-30-15-23-27(36-29)28(32-16-31-23)35-20-5-8-25(18(2)13-20)40-21-6-7-24-22(14-21)33-17-37(24)3/h4-8,13-17,19H,1,9-12H2,2-3H3,(H,34,39)(H,31,32,35)
InChIKey
YSGNGFPNTLERCR-UHFFFAOYSA-N
Compound name
N-[1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

535.24445 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.25173 229.6
[M+Na]+ 558.23367 245.1
[M+NH4]+ 553.27827 233.2
[M+K]+ 574.20761 239.1
[M-H]- 534.23717 235.5
[M+Na-2H]- 556.21912 237.3
[M]+ 535.24390 233.3
[M]- 535.24500 233.3
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

patents stripe