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 217.1
[M+Na]+ 499.16619 225.6
[M-H]- 475.16969 229.0
[M+NH4]+ 494.21079 226.6
[M+K]+ 515.14013 220.1
[M+H-H2O]+ 459.17423 207.3
[M+HCOO]- 521.17517 235.3
[M+CH3COO]- 535.19082 233.6
[M+Na-2H]- 497.15164 211.6
[M]+ 476.17642 227.9
[M]- 476.17752 227.9
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