CID 146364430

Shp2-in-31

Structural Information

Molecular Formula
C21H26Cl2N4O2
SMILES
C[C@H]1[C@H](C2(CCN(CC2)C3=C(C(=O)N(C(=N3)C)C4=C(C(=CC=C4)Cl)Cl)C)CO1)N
InChI
InChI=1S/C21H26Cl2N4O2/c1-12-19(26-9-7-21(8-10-26)11-29-13(2)18(21)24)25-14(3)27(20(12)28)16-6-4-5-15(22)17(16)23/h4-6,13,18H,7-11,24H2,1-3H3/t13-,18+/m0/s1
InChIKey
ABKATOFAZUIEJX-SCLBCKFNSA-N
Compound name
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

436.14328 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.15056 202.0
[M+Na]+ 459.13250 217.3
[M+NH4]+ 454.17710 210.2
[M+K]+ 475.10644 209.2
[M-H]- 435.13600 208.9
[M+Na-2H]- 457.11795 208.7
[M]+ 436.14273 206.8
[M]- 436.14383 206.8
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