CID 3063476

101001-37-0

Structural Information

Molecular Formula
C27H28N2O4S
SMILES
CCCCOC(=O)CN1C=CC=C1C2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC
InChI
InChI=1S/C27H28N2O4S/c1-4-5-17-33-24(30)18-29-16-6-7-23(29)27-28-25(19-8-12-21(31-2)13-9-19)26(34-27)20-10-14-22(32-3)15-11-20/h6-16H,4-5,17-18H2,1-3H3
InChIKey
MKUMYGVCZPNVMW-UHFFFAOYSA-N
Compound name
butyl 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

476.17697 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.18425 216.7
[M+Na]+ 499.16619 231.3
[M+NH4]+ 494.21079 222.9
[M+K]+ 515.14013 224.5
[M-H]- 475.16969 223.0
[M+Na-2H]- 497.15164 225.4
[M]+ 476.17642 221.2
[M]- 476.17752 221.2
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