CID 86268508

Ur-144 n-pentanoic acid

Structural Information

Molecular Formula
C21H27NO3
SMILES
CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCCC(=O)O)C
InChI
InChI=1S/C21H27NO3/c1-20(2)19(21(20,3)4)18(25)15-13-22(12-8-7-11-17(23)24)16-10-6-5-9-14(15)16/h5-6,9-10,13,19H,7-8,11-12H2,1-4H3,(H,23,24)
InChIKey
UUTHIAPDCFFQKQ-UHFFFAOYSA-N
Compound name
5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

341.1991 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.206376 180.8
[M+Na]+ 364.188318 191.6
[M-H]- 340.191824 187.1
[M+NH4]+ 359.232923 194.8
[M+K]+ 380.162258 186.6
[M+H-H2O]+ 324.196360 175.9
[M+HCOO]- 386.197301 199.0
[M+CH3COO]- 400.212951 214.8
[M+Na-2H]- 362.173766 181.7
[M]+ 341.19855142 189.7
[M]- 341.19964858 189.7
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