CID 119191

Yoyo 1;yoyo1

Structural Information

Molecular Formula
C49H58N6O2
SMILES
CN1C2=CC=CC=C2OC1=CC3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]5=CC=C(C6=CC=CC=C65)C=C7N(C8=CC=CC=C8O7)C
InChI
InChI=1S/C49H58N6O2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4
InChIKey
HVBLAWIIVRQTOV-UHFFFAOYSA-N
Compound name
3-[dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

192
References

10155
Patents

762.4621 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.46938 295.2
[M+Na]+ 785.45132 293.4
[M-H]- 761.45482 306.2
[M+NH4]+ 780.49592 288.7
[M+K]+ 801.42526 267.3
[M+H-H2O]+ 745.45936 286.8
[M+HCOO]- 807.46030 298.2
[M+CH3COO]- 821.47595 271.5
[M+Na-2H]- 783.43677 300.6
[M]+ 762.46155 294.8
[M]- 762.46265 294.8
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

patents stripe