CID 73373

Rhodanile blue

Structural Information

Molecular Formula
C48H48N5O3
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)N=C5C=C6C(=NC7=C(O6)C=C(C=C7)N(CC)CC)C8=CC=CC=C85
InChI
InChI=1S/C48H48N5O3/c1-7-51(8-2)31-21-24-38-42(27-31)55-43-28-32(52(9-3)10-4)22-25-39(43)46(38)35-18-14-16-20-37(35)48(54)50-41-30-45-47(36-19-15-13-17-34(36)41)49-40-26-23-33(29-44(40)56-45)53(11-5)12-6/h13-30H,7-12H2,1-6H3/q+1
InChIKey
CVWMZXWOOSBLHF-UHFFFAOYSA-N
Compound name
[6-(diethylamino)-9-[2-[[9-(diethylamino)benzo[a]phenoxazin-5-ylidene]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

87
Patents

742.37573 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.38301 289.0
[M+Na]+ 765.36495 309.3
[M+NH4]+ 760.40955 296.5
[M+K]+ 781.33889 296.2
[M-H]- 741.36845 305.3
[M+Na-2H]- 763.35040 296.5
[M]+ 742.37518 297.4
[M]- 742.37628 297.4
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