CID 56958442

1012042-02-2

Structural Information

Molecular Formula
C27H27N3O2
SMILES
C1[C@@H](N=C(O1)C2=NC(=CC=C2)C3=N[C@H](CO3)CCC4=CC=CC=C4)CCC5=CC=CC=C5
InChI
InChI=1S/C27H27N3O2/c1-3-8-20(9-4-1)14-16-22-18-31-26(28-22)24-12-7-13-25(30-24)27-29-23(19-32-27)17-15-21-10-5-2-6-11-21/h1-13,22-23H,14-19H2/t22-,23-/m0/s1
InChIKey
IYRZZMJRGHERQU-GOTSBHOMSA-N
Compound name
(4S)-4-(2-phenylethyl)-2-[6-[(4S)-4-(2-phenylethyl)-4,5-dihydro-1,3-oxazol-2-yl]pyridin-2-yl]-4,5-dihydro-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

425.21033 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.21761 204.5
[M+Na]+ 448.19955 221.0
[M+NH4]+ 443.24415 211.8
[M+K]+ 464.17349 215.4
[M-H]- 424.20305 215.6
[M+Na-2H]- 446.18500 215.2
[M]+ 425.20978 210.3
[M]- 425.21088 210.3
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