CID 68564

Talmetacin

Structural Information

Molecular Formula
C27H20ClNO6
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4C5=CC=CC=C5C(=O)O4
InChI
InChI=1S/C27H20ClNO6/c1-15-21(14-24(30)34-27-20-6-4-3-5-19(20)26(32)35-27)22-13-18(33-2)11-12-23(22)29(15)25(31)16-7-9-17(28)10-8-16/h3-13,27H,14H2,1-2H3
InChIKey
XYRIRLDHOQSNLW-UHFFFAOYSA-N
Compound name
(3-oxo-1H-2-benzofuran-1-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4212
Patents

489.0979 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.10518 216.9
[M+Na]+ 512.08712 227.3
[M-H]- 488.09062 229.5
[M+NH4]+ 507.13172 227.9
[M+K]+ 528.06106 223.0
[M+H-H2O]+ 472.09516 209.0
[M+HCOO]- 534.09610 231.5
[M+CH3COO]- 548.11175 227.0
[M+Na-2H]- 510.07257 213.5
[M]+ 489.09735 228.1
[M]- 489.09845 228.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe