CID 3085232

Alcian yellow

Structural Information

Molecular Formula
C40H46N8S4
SMILES
CC1=CC2=C(C=C1CSC(=[N+](C)C)N(C)C)N=C(S2)C3=CC=C(C=C3)N=NC4=CC=C(C=C4)C5=NC6=C(S5)C=C(C(=C6)CSC(=[N+](C)C)N(C)C)C
InChI
InChI=1S/C40H46N8S4/c1-25-19-35-33(21-29(25)23-49-39(45(3)4)46(5)6)41-37(51-35)27-11-15-31(16-12-27)43-44-32-17-13-28(14-18-32)38-42-34-22-30(26(2)20-36(34)52-38)24-50-40(47(7)8)48(9)10/h11-22H,23-24H2,1-10H3/q+2
InChIKey
QMKQNEXRGZFFKQ-UHFFFAOYSA-N
Compound name
[dimethylamino-[[2-[4-[[4-[5-[[dimethylamino(dimethylazaniumylidene)methyl]sulfanylmethyl]-6-methyl-1,3-benzothiazol-2-yl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazol-5-yl]methylsulfanyl]methylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

817
Patents

766.2728 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.28008 244.1
[M+Na]+ 789.26202 257.0
[M+NH4]+ 784.30662 252.1
[M+K]+ 805.23596 247.4
[M-H]- 765.26552 257.6
[M+Na-2H]- 787.24747 256.6
[M]+ 766.27225 251.9
[M]- 766.27335 251.9
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