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 240.3
[M-H]- 531.23228 244.7
[M+NH4]+ 550.27338 240.8
[M+K]+ 571.20272 234.0
[M+H-H2O]+ 515.23682 223.1
[M+HCOO]- 577.23776 250.6
[M+CH3COO]- 591.25341 244.7
[M+Na-2H]- 553.21423 226.3
[M]+ 532.23901 245.7
[M]- 532.24011 245.7
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

patents stripe