CID 16073163

5-benzyloxy-1-[2-(2-benzyloxyanilino)-2-oxo-ethyl]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C26H23N3O5
SMILES
C1=CC=C(C=C1)COC2=CC=CC=C2NC(=O)CN3C(=CC(=N3)C(=O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C26H23N3O5/c30-24(27-21-13-7-8-14-23(21)33-17-19-9-3-1-4-10-19)16-29-25(15-22(28-29)26(31)32)34-18-20-11-5-2-6-12-20/h1-15H,16-18H2,(H,27,30)(H,31,32)
InChIKey
NMFKYUKAMRBCFU-UHFFFAOYSA-N
Compound name
1-[2-oxo-2-(2-phenylmethoxyanilino)ethyl]-5-phenylmethoxypyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

457.16376 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.17104 206.9
[M+Na]+ 480.15298 210.5
[M-H]- 456.15648 215.6
[M+NH4]+ 475.19758 211.7
[M+K]+ 496.12692 205.5
[M+H-H2O]+ 440.16102 194.5
[M+HCOO]- 502.16196 226.3
[M+CH3COO]- 516.17761 231.0
[M+Na-2H]- 478.13843 207.0
[M]+ 457.16321 209.1
[M]- 457.16431 209.1
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