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 221.3
[M+Na]+ 513.18185 229.3
[M-H]- 489.18535 232.9
[M+NH4]+ 508.22645 230.2
[M+K]+ 529.15579 223.6
[M+H-H2O]+ 473.18989 211.3
[M+HCOO]- 535.19083 239.2
[M+CH3COO]- 549.20648 236.4
[M+Na-2H]- 511.16730 215.3
[M]+ 490.19208 232.4
[M]- 490.19318 232.4
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