CID 160656

N-indomethacycloglycine

Structural Information

Molecular Formula
C21H19ClN2O5
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)NCC(=O)O
InChI
InChI=1S/C21H19ClN2O5/c1-12-16(10-19(25)23-11-20(26)27)17-9-15(29-2)7-8-18(17)24(12)21(28)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,23,25)(H,26,27)
InChIKey
NEAUYGMNRFJYLA-UHFFFAOYSA-N
Compound name
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

414.09824 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10552 194.9
[M+Na]+ 437.08746 207.4
[M+NH4]+ 432.13206 199.8
[M+K]+ 453.06140 203.6
[M-H]- 413.09096 196.6
[M+Na-2H]- 435.07291 199.2
[M]+ 414.09769 197.2
[M]- 414.09879 197.2
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