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

7
Patents

341.1991 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.20638 180.8
[M+Na]+ 364.18832 191.6
[M-H]- 340.19182 187.1
[M+NH4]+ 359.23292 194.8
[M+K]+ 380.16226 186.6
[M+H-H2O]+ 324.19636 175.9
[M+HCOO]- 386.19730 199.0
[M+CH3COO]- 400.21295 214.8
[M+Na-2H]- 362.17377 181.7
[M]+ 341.19855 189.7
[M]- 341.19965 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