CID 3063487

Octyl 2-(4,5-bis(4-methoxyphenyl)-2-thiazolyl)-1h-pyrrole-1-acetate

Structural Information

Molecular Formula
C31H36N2O4S
SMILES
CCCCCCCCOC(=O)CN1C=CC=C1C2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC
InChI
InChI=1S/C31H36N2O4S/c1-4-5-6-7-8-9-21-37-28(34)22-33-20-10-11-27(33)31-32-29(23-12-16-25(35-2)17-13-23)30(38-31)24-14-18-26(36-3)19-15-24/h10-20H,4-9,21-22H2,1-3H3
InChIKey
UJXUKIBMBOBGDB-UHFFFAOYSA-N
Compound name
octyl 2-[2-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

532.23956 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.24684 233.8
[M+Na]+ 555.22878 247.5
[M+NH4]+ 550.27338 239.3
[M+K]+ 571.20272 239.8
[M-H]- 531.23228 239.9
[M+Na-2H]- 553.21423 241.5
[M]+ 532.23901 238.0
[M]- 532.24011 238.0
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