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
4
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 285.6
[M+Na]+ 1119.4901 305.0
[M-H]- 1095.4936 287.0
[M+NH4]+ 1114.5347 296.4
[M+K]+ 1135.4641 292.3
[M+H-H2O]+ 1079.4982 275.8
[M+HCOO]- 1141.4991 296.1
[M+CH3COO]- 1155.5148 297.4
[M+Na-2H]- 1117.4756 301.2
[M]+ 1096.5004 377.4
[M]- 1096.5014 377.4
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

No patent data available for this compound.