CID 3063479

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

Structural Information

Molecular Formula
C28H30N2O4S
SMILES
CCCCCOC(=O)CN1C=CC=C1C2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC
InChI
InChI=1S/C28H30N2O4S/c1-4-5-6-18-34-25(31)19-30-17-7-8-24(30)28-29-26(20-9-13-22(32-2)14-10-20)27(35-28)21-11-15-23(33-3)16-12-21/h7-17H,4-6,18-19H2,1-3H3
InChIKey
FLCWRIGCQOMKHH-UHFFFAOYSA-N
Compound name
pentyl 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

490.19263 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.19991 221.0
[M+Na]+ 513.18185 235.4
[M+NH4]+ 508.22645 227.0
[M+K]+ 529.15579 228.3
[M-H]- 489.18535 227.2
[M+Na-2H]- 511.16730 229.5
[M]+ 490.19208 225.4
[M]- 490.19318 225.4
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