CID 505121

4-[[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]-(2-naphthylmethyl)amino]benzoic acid

Structural Information

Molecular Formula
C26H21N3O5
SMILES
COC1=NC(=NC=C1)C(=O)CC(=O)N(CC2=CC3=CC=CC=C3C=C2)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C26H21N3O5/c1-34-23-12-13-27-25(28-23)22(30)15-24(31)29(21-10-8-19(9-11-21)26(32)33)16-17-6-7-18-4-2-3-5-20(18)14-17/h2-14H,15-16H2,1H3,(H,32,33)
InChIKey
UYCBCHMRNCSVQW-UHFFFAOYSA-N
Compound name
4-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.14813 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.15541 207.1
[M+Na]+ 478.13735 211.0
[M-H]- 454.14085 214.3
[M+NH4]+ 473.18195 211.8
[M+K]+ 494.11129 207.2
[M+H-H2O]+ 438.14539 194.5
[M+HCOO]- 500.14633 223.6
[M+CH3COO]- 514.16198 236.4
[M+Na-2H]- 476.12280 209.1
[M]+ 455.14758 209.7
[M]- 455.14868 209.7
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.