CID 135659031

Chembl1813986

Structural Information

Molecular Formula
C23H24N2O3
SMILES
C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=NC=C(C=N5)/C=C/C(=O)O)O
InChI
InChI=1S/C23H24N2O3/c26-20-3-2-18(22-24-12-14(13-25-22)1-4-21(27)28)8-19(20)23-9-15-5-16(10-23)7-17(6-15)11-23/h1-4,8,12-13,15-17,26H,5-7,9-11H2,(H,27,28)/b4-1+
InChIKey
PHUUVKXQROLSOR-DAFODLJHSA-N
Compound name
(E)-3-[2-[3-(1-adamantyl)-4-hydroxyphenyl]pyrimidin-5-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

376.17868 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.18596 188.7
[M+Na]+ 399.16790 200.7
[M+NH4]+ 394.21250 199.0
[M+K]+ 415.14184 190.3
[M-H]- 375.17140 188.7
[M+Na-2H]- 397.15335 188.1
[M]+ 376.17813 190.5
[M]- 376.17923 190.5
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