CID 91736656

Ur-144 n(4-hydroxypentyl)

Structural Information

Molecular Formula
C21H29NO2
SMILES
CC(CCCN1C=C(C2=CC=CC=C21)C(=O)C3C(C3(C)C)(C)C)O
InChI
InChI=1S/C21H29NO2/c1-14(23)9-8-12-22-13-16(15-10-6-7-11-17(15)22)18(24)19-20(2,3)21(19,4)5/h6-7,10-11,13-14,19,23H,8-9,12H2,1-5H3
InChIKey
YHFHYHZNLCEAAP-UHFFFAOYSA-N
Compound name
[1-(4-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.21982 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.22710 177.7
[M+Na]+ 350.20904 188.4
[M-H]- 326.21254 184.0
[M+NH4]+ 345.25364 192.5
[M+K]+ 366.18298 183.6
[M+H-H2O]+ 310.21708 172.8
[M+HCOO]- 372.21802 195.7
[M+CH3COO]- 386.23367 213.6
[M+Na-2H]- 348.19449 178.6
[M]+ 327.21927 185.9
[M]- 327.22037 185.9
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

No patent data available for this compound.