CID 11113761

1-(5-carboxypentyl)-5-[(2,6-dichlorobenzyl)oxy]-1 h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C22H21Cl2NO5
SMILES
C1=CC(=C(C(=C1)Cl)COC2=CC3=C(C=C2)N(C(=C3)C(=O)O)CCCCCC(=O)O)Cl
InChI
InChI=1S/C22H21Cl2NO5/c23-17-5-4-6-18(24)16(17)13-30-15-8-9-19-14(11-15)12-20(22(28)29)25(19)10-3-1-2-7-21(26)27/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,26,27)(H,28,29)
InChIKey
JTGPYFFQVOIJKR-UHFFFAOYSA-N
Compound name
1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

449.07968 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.08696 200.6
[M+Na]+ 472.06890 209.7
[M-H]- 448.07240 204.3
[M+NH4]+ 467.11350 211.4
[M+K]+ 488.04284 202.5
[M+H-H2O]+ 432.07694 193.8
[M+HCOO]- 494.07788 209.6
[M+CH3COO]- 508.09353 224.8
[M+Na-2H]- 470.05435 198.5
[M]+ 449.07913 210.3
[M]- 449.08023 210.3
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