CID 91715414

Rcs-4 n-(5-hydroxypentyl) metabolite

Structural Information

Molecular Formula
C21H23NO3
SMILES
COC1=CC=C(C=C1)C(=O)C2=CN(C3=CC=CC=C32)CCCCCO
InChI
InChI=1S/C21H23NO3/c1-25-17-11-9-16(10-12-17)21(24)19-15-22(13-5-2-6-14-23)20-8-4-3-7-18(19)20/h3-4,7-12,15,23H,2,5-6,13-14H2,1H3
InChIKey
NIQWYBPFQLBKGZ-UHFFFAOYSA-N
Compound name
[1-(5-hydroxypentyl)indol-3-yl]-(4-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

337.1678 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17508 181.8
[M+Na]+ 360.15702 189.5
[M-H]- 336.16052 187.0
[M+NH4]+ 355.20162 196.2
[M+K]+ 376.13096 184.0
[M+H-H2O]+ 320.16506 173.2
[M+HCOO]- 382.16600 202.7
[M+CH3COO]- 396.18165 209.8
[M+Na-2H]- 358.14247 183.7
[M]+ 337.16725 186.9
[M]- 337.16835 186.9
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

patents stripe