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
2
Annotation Hits

9
References

893
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 270.1
[M+Na]+ 789.26202 272.6
[M-H]- 765.26552 283.7
[M+NH4]+ 784.30662 271.1
[M+K]+ 805.23596 255.6
[M+H-H2O]+ 749.27006 264.8
[M+HCOO]- 811.27100 274.3
[M+CH3COO]- 825.28665 289.2
[M+Na-2H]- 787.24747 277.2
[M]+ 766.27225 275.4
[M]- 766.27335 275.4
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