CID 74933739

Dtxsid30888611

Structural Information

Molecular Formula
C28H32Cl2N3O3
SMILES
CCN1C2=CC(=C(C=C2N(C1=CC=CC3=[N+](C4=C(O3)C=C(C(=C4)C)C)CC)CCCOC(=O)C)Cl)Cl
InChI
InChI=1S/C28H32Cl2N3O3/c1-6-31-23-16-21(29)22(30)17-24(23)33(12-9-13-35-20(5)34)27(31)10-8-11-28-32(7-2)25-14-18(3)19(4)15-26(25)36-28/h8,10-11,14-17H,6-7,9,12-13H2,1-5H3/q+1
InChIKey
UZFDEZIRXBFUGV-UHFFFAOYSA-N
Compound name
3-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.18207 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.18935 239.0
[M+Na]+ 551.17129 249.8
[M-H]- 527.17479 244.2
[M+NH4]+ 546.21589 247.2
[M+K]+ 567.14523 236.1
[M+H-H2O]+ 511.17933 232.6
[M+HCOO]- 573.18027 243.8
[M+CH3COO]- 587.19592 240.0
[M+Na-2H]- 549.15674 233.3
[M]+ 528.18152 249.9
[M]- 528.18262 249.9
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

No patent data available for this compound.