CID 4532732

10-octadecylacridine orange bromide

Structural Information

Molecular Formula
C35H56N3
SMILES
CCCCCCCCCCCCCCCCCC[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N(C)C)N(C)C
InChI
InChI=1S/C35H56N3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-38-34-28-32(36(2)3)24-22-30(34)27-31-23-25-33(37(4)5)29-35(31)38/h22-25,27-29H,6-21,26H2,1-5H3/q+1
InChIKey
YKIJTCAGAOWHIP-UHFFFAOYSA-N
Compound name
3-N,3-N,6-N,6-N-tetramethyl-10-octadecylacridin-10-ium-3,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

518.44745 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.45473 248.0
[M+Na]+ 541.43667 248.9
[M-H]- 517.44017 251.6
[M+NH4]+ 536.48127 255.3
[M+K]+ 557.41061 236.4
[M+H-H2O]+ 501.44471 237.7
[M+HCOO]- 563.44565 265.1
[M+CH3COO]- 577.46130 259.6
[M+Na-2H]- 539.42212 247.5
[M]+ 518.44690 256.8
[M]- 518.44800 256.8
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