CID 132832

Sch-48461

Structural Information

Molecular Formula
C26H27NO3
SMILES
COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)OC)CCCC4=CC=CC=C4
InChI
InChI=1S/C26H27NO3/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3/t24-,25-/m1/s1
InChIKey
IMNTVVOUWFPRSB-JWQCQUIFSA-N
Compound name
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

745
Patents

401.1991 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.20638 196.0
[M+Na]+ 424.18832 201.4
[M-H]- 400.19182 206.2
[M+NH4]+ 419.23292 198.8
[M+K]+ 440.16226 199.0
[M+H-H2O]+ 384.19636 178.8
[M+HCOO]- 446.19730 214.8
[M+CH3COO]- 460.21295 227.7
[M+Na-2H]- 422.17377 195.9
[M]+ 401.19855 207.4
[M]- 401.19965 207.4
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