CID 171381800

Etodolac dimer

Structural Information

Molecular Formula
C27H32N2O3
SMILES
CCC1=C2C(=CC=C1)C(=CN2)C(CC)(CC(=O)O)C3=C(C4=CC=CC(=C4N3)CC)CCO
InChI
InChI=1S/C27H32N2O3/c1-4-17-9-8-12-21-22(16-28-24(17)21)27(6-3,15-23(31)32)26-20(13-14-30)19-11-7-10-18(5-2)25(19)29-26/h7-12,16,28-30H,4-6,13-15H2,1-3H3,(H,31,32)
InChIKey
QRBJQIPWRIRVJK-UHFFFAOYSA-N
Compound name
3-[7-ethyl-3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(7-ethyl-1H-indol-3-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.2413 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.24858 211.3
[M+Na]+ 455.23052 218.6
[M-H]- 431.23402 213.2
[M+NH4]+ 450.27512 221.7
[M+K]+ 471.20446 210.3
[M+H-H2O]+ 415.23856 204.0
[M+HCOO]- 477.23950 224.3
[M+CH3COO]- 491.25515 223.9
[M+Na-2H]- 453.21597 209.5
[M]+ 432.24075 214.9
[M]- 432.24185 214.9
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

No patent data available for this compound.