CID 3063482

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

Structural Information

Molecular Formula
C28H30N2O4S
SMILES
CCC(C)COC(=O)CN1C=CC=C1C2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC
InChI
InChI=1S/C28H30N2O4S/c1-5-19(2)18-34-25(31)17-30-16-6-7-24(30)28-29-26(20-8-12-22(32-3)13-9-20)27(35-28)21-10-14-23(33-4)15-11-21/h6-16,19H,5,17-18H2,1-4H3
InChIKey
DVWKYBFCSOFMBR-UHFFFAOYSA-N
Compound name
2-methylbutyl 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

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.19991 219.9
[M+Na]+ 513.18185 233.8
[M+NH4]+ 508.22645 225.8
[M+K]+ 529.15579 227.7
[M-H]- 489.18535 225.9
[M+Na-2H]- 511.16730 228.2
[M]+ 490.19208 224.1
[M]- 490.19318 224.1
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