CID 3710

4-(1-benzyl-3-carbamoylmethyl-2-methyl-1h-indol-5-yloxy)-butyric acid

Structural Information

Molecular Formula
C22H24N2O4
SMILES
CC1=C(C2=C(N1CC3=CC=CC=C3)C=CC(=C2)OCCCC(=O)O)CC(=O)N
InChI
InChI=1S/C22H24N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)
InChIKey
STENXUCYNKOBHJ-UHFFFAOYSA-N
Compound name
4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

380.1736 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.180876 192.1
[M+Na]+ 403.162818 198.9
[M-H]- 379.166324 197.0
[M+NH4]+ 398.207423 204.0
[M+K]+ 419.136758 193.8
[M+H-H2O]+ 363.170860 183.3
[M+HCOO]- 425.171801 212.3
[M+CH3COO]- 439.187451 221.0
[M+Na-2H]- 401.148266 191.4
[M]+ 380.17305142 196.4
[M]- 380.17414858 196.4
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