CID 127736

Desethyl kbt-3022

Structural Information

Molecular Formula
C23H20N2O4S
SMILES
COC1=CC=C(C=C1)C2=C(SC(=N2)C3=CC=CN3CC(=O)O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C23H20N2O4S/c1-28-17-9-5-15(6-10-17)21-22(16-7-11-18(29-2)12-8-16)30-23(24-21)19-4-3-13-25(19)14-20(26)27/h3-13H,14H2,1-2H3,(H,26,27)
InChIKey
KJSPVPWIMGZXOF-UHFFFAOYSA-N
Compound name
2-[2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

420.11438 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.12166 199.2
[M+Na]+ 443.10360 209.1
[M-H]- 419.10710 210.5
[M+NH4]+ 438.14820 210.3
[M+K]+ 459.07754 203.5
[M+H-H2O]+ 403.11164 190.6
[M+HCOO]- 465.11258 217.4
[M+CH3COO]- 479.12823 209.9
[M+Na-2H]- 441.08905 195.4
[M]+ 420.11383 207.3
[M]- 420.11493 207.3
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

No patent data available for this compound.