CID 6912988

Einecs 269-461-5

Structural Information

Molecular Formula
C27H31N4O4
SMILES
CC/C(=C\C1=[N+](C2=C(O1)C=CC(=C2)NC(=O)C)CC)/C=C\3/N(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-[(2Z)-2-[(2E)-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 224.9
[M+Na]+ 498.22375 230.8
[M-H]- 474.22725 233.0
[M+NH4]+ 493.26835 232.3
[M+K]+ 514.19769 221.4
[M+H-H2O]+ 458.23179 218.9
[M+HCOO]- 520.23273 241.0
[M+CH3COO]- 534.24838 237.0
[M+Na-2H]- 496.20920 223.9
[M]+ 475.23398 229.8
[M]- 475.23508 229.8
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.