CID 119822

28118-15-2

Structural Information

Molecular Formula
C35H33N2O2
SMILES
CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CC)C=C4N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CC
InChI
InChI=1S/C35H33N2O2/c1-4-25(21-34-36(5-2)30-23-28(17-19-32(30)38-34)26-13-9-7-10-14-26)22-35-37(6-3)31-24-29(18-20-33(31)39-35)27-15-11-8-12-16-27/h7-24H,4-6H2,1-3H3/q+1
InChIKey
GJDCORVLYUCREY-UHFFFAOYSA-N
Compound name
3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

63
Patents

513.2542 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.26148 229.6
[M+Na]+ 536.24342 249.8
[M+NH4]+ 531.28802 238.2
[M+K]+ 552.21736 242.7
[M-H]- 512.24692 242.3
[M+Na-2H]- 534.22887 238.2
[M]+ 513.25365 236.9
[M]- 513.25475 236.9
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