CID 170735

43115-21-5

Structural Information

Molecular Formula
C28H22N2O6S2
SMILES
CCS(=O)(=O)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C4=CC=CC=C43)C5=NC6=C(O5)C=CC(=C6)S(=O)(=O)CC
InChI
InChI=1S/C28H22N2O6S2/c1-3-37(31,32)17-9-13-25-23(15-17)29-27(35-25)21-11-12-22(20-8-6-5-7-19(20)21)28-30-24-16-18(38(33,34)4-2)10-14-26(24)36-28/h5-16H,3-4H2,1-2H3
InChIKey
VKMDEOVMXQHORY-UHFFFAOYSA-N
Compound name
5-ethylsulfonyl-2-[4-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

546.0919 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.09918 225.5
[M+Na]+ 569.08112 242.5
[M+NH4]+ 564.12572 231.8
[M+K]+ 585.05506 235.2
[M-H]- 545.08462 232.8
[M+Na-2H]- 567.06657 232.3
[M]+ 546.09135 231.4
[M]- 546.09245 231.4
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.