CID 46207733

1227923-29-6

Structural Information

Molecular Formula
C25H25N3O2
SMILES
CC1=NC=C(C=C1)CC2=CC3=C(C4=CC=CC=C42)N=CN(C3=O)[C@H]5CCCC[C@@H]5O
InChI
InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1
InChIKey
JUVQLZBJFOGEEO-GOTSBHOMSA-N
Compound name
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methylpyridin-3-yl)methyl]benzo[h]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

117
Patents

399.19467 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.20195 200.6
[M+Na]+ 422.18389 219.3
[M+NH4]+ 417.22849 208.6
[M+K]+ 438.15783 208.8
[M-H]- 398.18739 207.4
[M+Na-2H]- 420.16934 209.7
[M]+ 399.19412 205.5
[M]- 399.19522 205.5
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