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]+ 421.121656 199.2
[M+Na]+ 443.103598 209.1
[M-H]- 419.107104 210.5
[M+NH4]+ 438.148203 210.3
[M+K]+ 459.077538 203.5
[M+H-H2O]+ 403.111640 190.6
[M+HCOO]- 465.112581 217.4
[M+CH3COO]- 479.128231 209.9
[M+Na-2H]- 441.089046 195.4
[M]+ 420.11383142 207.3
[M]- 420.11492858 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

literature stripe

Patent stripe

patents stripe