CID 3063481

1h-pyrrole-1-acetic acid, 2-(4,5-bis(4-methoxyphenyl)-2-thiazolyl)-, 2,2-dimethylpropyl ester

Structural Information

Molecular Formula
C28H30N2O4S
SMILES
CC(C)(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/c1-28(2,3)18-34-24(31)17-30-16-6-7-23(30)27-29-25(19-8-12-21(32-4)13-9-19)26(35-27)20-10-14-22(33-5)15-11-20/h6-16H,17-18H2,1-5H3
InChIKey
AOQXGDPTBHLLOW-UHFFFAOYSA-N
Compound name
2,2-dimethylpropyl 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

4
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 222.7
[M+Na]+ 513.18185 231.0
[M-H]- 489.18535 234.7
[M+NH4]+ 508.22645 231.7
[M+K]+ 529.15579 226.0
[M+H-H2O]+ 473.18989 213.4
[M+HCOO]- 535.19083 239.0
[M+CH3COO]- 549.20648 236.4
[M+Na-2H]- 511.16730 218.0
[M]+ 490.19208 233.3
[M]- 490.19318 233.3
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