CID 162510634

J64ju3z4q2

Structural Information

Molecular Formula
C21H30N2O4
SMILES
CC(C)N(CCC1=CNC2=C1C(=CC=C2)OC(=O)CCCC(=O)O)C(C)C
InChI
InChI=1S/C21H30N2O4/c1-14(2)23(15(3)4)12-11-16-13-22-17-7-5-8-18(21(16)17)27-20(26)10-6-9-19(24)25/h5,7-8,13-15,22H,6,9-12H2,1-4H3,(H,24,25)
InChIKey
LSDOIAGGRBGDJJ-UHFFFAOYSA-N
Compound name
5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

374.22055 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.22783 194.2
[M+Na]+ 397.20977 197.7
[M-H]- 373.21327 195.4
[M+NH4]+ 392.25437 206.5
[M+K]+ 413.18371 195.3
[M+H-H2O]+ 357.21781 186.4
[M+HCOO]- 419.21875 211.0
[M+CH3COO]- 433.23440 222.0
[M+Na-2H]- 395.19522 190.6
[M]+ 374.22000 199.0
[M]- 374.22110 199.0
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

patents stripe