CID 65233

Octadecyl rhodamine b chloride

Structural Information

Molecular Formula
C46H67N2O3
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C2=C3C=CC(=[N+](CC)CC)C=C3OC4=C2C=CC(=C4)N(CC)CC
InChI
InChI=1S/C46H67N2O3/c1-6-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-34-50-46(49)40-29-26-25-28-39(40)45-41-32-30-37(47(7-2)8-3)35-43(41)51-44-36-38(31-33-42(44)45)48(9-4)10-5/h25-26,28-33,35-36H,6-24,27,34H2,1-5H3/q+1
InChIKey
IVCWQJBZEMJOOW-UHFFFAOYSA-N
Compound name
[6-(diethylamino)-9-(2-octadecoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

61
References

559
Patents

695.5152 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.52248 290.0
[M+Na]+ 718.50442 303.0
[M+NH4]+ 713.54902 295.4
[M+K]+ 734.47836 290.4
[M-H]- 694.50792 299.2
[M+Na-2H]- 716.48987 292.9
[M]+ 695.51465 294.9
[M]- 695.51575 294.9
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

patents stripe