CID 16429064

Allyl 2-[2-(4-bromophenyl)-3-(4-butoxybenzoyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

Structural Information

Molecular Formula
C29H27BrN2O6S
SMILES
CCCCOC1=CC=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC=C)C)C4=CC=C(C=C4)Br)/O
InChI
InChI=1S/C29H27BrN2O6S/c1-4-6-16-37-21-13-9-19(10-14-21)24(33)22-23(18-7-11-20(30)12-8-18)32(27(35)25(22)34)29-31-17(3)26(39-29)28(36)38-15-5-2/h5,7-14,23,33H,2,4,6,15-16H2,1,3H3/b24-22-
InChIKey
BCINVZJUYUQWPU-GYHWCHFESA-N
Compound name
prop-2-enyl 2-[(3Z)-2-(4-bromophenyl)-3-[(4-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.07733 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.08461 230.6
[M+Na]+ 633.06655 239.3
[M-H]- 609.07005 242.6
[M+NH4]+ 628.11115 238.1
[M+K]+ 649.04049 226.7
[M+H-H2O]+ 593.07459 229.1
[M+HCOO]- 655.07553 240.7
[M+CH3COO]- 669.09118 249.6
[M+Na-2H]- 631.05200 221.9
[M]+ 610.07678 254.8
[M]- 610.07788 254.8
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

No patent data available for this compound.