CID 3063485

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

Structural Information

Molecular Formula
C28H30N2O4S
SMILES
CC(C)C(C)OC(=O)CN1C=CC=C1C2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC
InChI
InChI=1S/C28H30N2O4S/c1-18(2)19(3)34-25(31)17-30-16-6-7-24(30)28-29-26(20-8-12-22(32-4)13-9-20)27(35-28)21-10-14-23(33-5)15-11-21/h6-16,18-19H,17H2,1-5H3
InChIKey
BFFVGEIFIUXDSV-UHFFFAOYSA-N
Compound name
3-methylbutan-2-yl 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 220.7
[M+Na]+ 513.18185 227.8
[M-H]- 489.18535 232.6
[M+NH4]+ 508.22645 229.3
[M+K]+ 529.15579 223.4
[M+H-H2O]+ 473.18989 211.3
[M+HCOO]- 535.19083 236.5
[M+CH3COO]- 549.20648 238.1
[M+Na-2H]- 511.16730 213.0
[M]+ 490.19208 230.9
[M]- 490.19318 230.9
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