CID 109913

68239-68-9

Structural Information

Molecular Formula
C27H31N4O4
SMILES
CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)NC(=O)C)CC)C=C3N(C4=C(O3)C=CC(=C4)NC(=O)C)CC
InChI
InChI=1S/C27H30N4O4/c1-6-19(13-26-30(7-2)22-15-20(28-17(4)32)9-11-24(22)34-26)14-27-31(8-3)23-16-21(29-18(5)33)10-12-25(23)35-27/h9-16H,6-8H2,1-5H3,(H-,28,29,32,33)/p+1
InChIKey
XWWQYVVPAFHFNV-UHFFFAOYSA-O
Compound name
N-[2-[2-[(5-acetamido-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazol-5-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.23453 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.24181 217.1
[M+Na]+ 498.22375 229.2
[M+NH4]+ 493.26835 221.9
[M+K]+ 514.19769 228.2
[M-H]- 474.22725 223.3
[M+Na-2H]- 496.20920 218.3
[M]+ 475.23398 220.6
[M]- 475.23508 220.6
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

No patent data available for this compound.