CID 11515395

Ur-144 n-5-hydroxypentyl

Structural Information

Molecular Formula
C21H29NO2
SMILES
CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCCCO)C
InChI
InChI=1S/C21H29NO2/c1-20(2)19(21(20,3)4)18(24)16-14-22(12-8-5-9-13-23)17-11-7-6-10-15(16)17/h6-7,10-11,14,19,23H,5,8-9,12-13H2,1-4H3
InChIKey
AFWBYMXUEMOBRP-UHFFFAOYSA-N
Compound name
[1-(5-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

327.21982 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.22710 178.7
[M+Na]+ 350.20904 189.7
[M-H]- 326.21254 184.9
[M+NH4]+ 345.25364 193.5
[M+K]+ 366.18298 184.4
[M+H-H2O]+ 310.21708 173.4
[M+HCOO]- 372.21802 197.6
[M+CH3COO]- 386.23367 212.7
[M+Na-2H]- 348.19449 180.5
[M]+ 327.21927 187.4
[M]- 327.22037 187.4
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