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
2
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]+ 328.227096 177.7
[M+Na]+ 350.209038 188.4
[M-H]- 326.212544 184.0
[M+NH4]+ 345.253643 192.5
[M+K]+ 366.182978 183.6
[M+H-H2O]+ 310.217080 172.8
[M+HCOO]- 372.218021 195.7
[M+CH3COO]- 386.233671 213.6
[M+Na-2H]- 348.194486 178.6
[M]+ 327.21927142 185.9
[M]- 327.22036858 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.