CID 20582009

137836-80-7

Structural Information

Molecular Formula
C29H26N2O2
SMILES
C1C2=C(C=CC(=C2)CC3=CC4=C(C=C3)OCN(C4)C5=CC=CC=C5)OCN1C6=CC=CC=C6
InChI
InChI=1S/C29H26N2O2/c1-3-7-26(8-4-1)30-18-24-16-22(11-13-28(24)32-20-30)15-23-12-14-29-25(17-23)19-31(21-33-29)27-9-5-2-6-10-27/h1-14,16-17H,15,18-21H2
InChIKey
LVGAZNUUPCRHIJ-UHFFFAOYSA-N
Compound name
3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

344
Patents

434.19943 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.206706 208.6
[M+Na]+ 457.188648 213.2
[M-H]- 433.192154 219.1
[M+NH4]+ 452.233253 212.6
[M+K]+ 473.162588 207.3
[M+H-H2O]+ 417.196690 193.4
[M+HCOO]- 479.197631 218.8
[M+CH3COO]- 493.213281 214.9
[M+Na-2H]- 455.174096 211.8
[M]+ 434.19888142 204.3
[M]- 434.19997858 204.3
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