CID 137248983

Alcian blue

Structural Information

Molecular Formula
C56H72N16S4
SMILES
CN(C)C(=[N+](C)C)SCC1=CC2=C(C=C1)C3NC2N=C4C5=C(C=CC(=C5)CSC(=[N+](C)C)N(C)C)C(=N4)N=C6C7=C(C=C(C=C7)CSC(=[N+](C)C)N(C)C)C(=NC8=NC(=N3)C9=C8C=CC(=C9)CSC(=[N+](C)C)N(C)C)N6
InChI
InChI=1S/C56H72N16S4/c1-65(2)53(66(3)4)73-29-33-17-21-37-41(25-33)49-58-45(37)57-46-38-22-18-35(31-75-55(69(9)10)70(11)12)27-43(38)51(59-46)64-52-44-28-36(32-76-56(71(13)14)72(15)16)20-24-40(44)48(63-52)62-50-42-26-34(19-23-39(42)47(60-49)61-50)30-74-54(67(5)6)68(7)8/h17-28,48,52,63H,29-32H2,1-16H3,(H,57,58,59,60,61,62,64)/q+4
InChIKey
IRIADEBLCOLLOS-UHFFFAOYSA-N
Compound name
[dimethylamino-[[15,24,34-tris[[dimethylamino(dimethylazaniumylidene)methyl]sulfanylmethyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,4(9),5,7,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-octadecaen-6-yl]methylsulfanyl]methylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1058
References

0
Patents

1096.5009 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1097.5082 296.9
[M+Na]+ 1119.4901 308.3
[M+NH4]+ 1114.5347 304.7
[M+K]+ 1135.4641 302.8
[M-H]- 1095.4936 302.1
[M+Na-2H]- 1117.4756 308.6
[M]+ 1096.5004 303.9
[M]- 1096.5014 303.9
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

No patent data available for this compound.