CID 11494970

Trap 101

Structural Information

Molecular Formula
C24H35N3O2
SMILES
CCN1C2=CC=CC=C2N(C1=O)C3=C(CN(CC3)CC4CCCCCCC4)CO
InChI
InChI=1S/C24H35N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19,28H,2-7,10-11,14-18H2,1H3
InChIKey
DCRGHMJXEBSRQG-UHFFFAOYSA-N
Compound name
1-[1-(cyclooctylmethyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-3-ethylbenzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

502
Patents

397.27292 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.28020 180.3
[M+Na]+ 420.26214 184.1
[M+NH4]+ 415.30674 182.2
[M+K]+ 436.23608 182.2
[M-H]- 396.26564 181.4
[M+Na-2H]- 418.24759 181.8
[M]+ 397.27237 181.0
[M]- 397.27347 181.0
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