CID 165322

Dtxsid001014650

Structural Information

Molecular Formula
C62H92N6
SMILES
CCCCN(CCCC)C1=CC=C(C=C1)N(C2=CC=C(C=C2)N(CCCC)CCCC)C3=CC=C(C=C3)[N+](=C4C=CC(=[N+](CCCC)CCCC)C=C4)C5=CC=C(C=C5)N(CCCC)CCCC
InChI
InChI=1S/C62H92N6/c1-9-17-45-63(46-18-10-2)53-25-33-57(34-26-53)67(58-35-27-54(28-36-58)64(47-19-11-3)48-20-12-4)61-41-43-62(44-42-61)68(59-37-29-55(30-38-59)65(49-21-13-5)50-22-14-6)60-39-31-56(32-40-60)66(51-23-15-7)52-24-16-8/h25-44H,9-24,45-52H2,1-8H3/q+2
InChIKey
PJAISPWWYPSXQO-UHFFFAOYSA-N
Compound name
dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

144
Patents

920.73834 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.74562 350.8
[M+Na]+ 943.72756 336.9
[M-H]- 919.73106 363.9
[M+NH4]+ 938.77216 338.6
[M+K]+ 959.70150 320.9
[M+H-H2O]+ 903.73560 334.2
[M+HCOO]- 965.73654 365.9
[M+CH3COO]- 979.75219 335.6
[M+Na-2H]- 941.71301 340.0
[M]+ 920.73779 354.8
[M]- 920.73889 354.8
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