CID 6073940

C.i. ingrain blue 1

Structural Information

Molecular Formula
C56H70N16S4
SMILES
CN(C)C(=[N+](C)C)SCC1=CC2=C(C=C1)C3=NC4=C5C=C(C=CC5=C(N4)N=C6C7=C(C=CC(=C7)CSC(=[N+](C)C)N(C)C)C(=N6)N=C8C9=C(C=CC(=C9)CSC(=[N+](C)C)N(C)C)C(=N8)N=C2N3)CSC(=[N+](C)C)N(C)C
InChI
InChI=1S/C56H70N16S4/c1-65(2)53(66(3)4)73-29-33-17-21-37-41(25-33)49-57-45(37)62-50-43-27-35(31-75-55(69(9)10)70(11)12)19-23-39(43)47(59-50)64-52-44-28-36(32-76-56(71(13)14)72(15)16)20-24-40(44)48(60-52)63-51-42-26-34(18-22-38(42)46(58-51)61-49)30-74-54(67(5)6)68(7)8/h17-28H,29-32H2,1-16H3,(H2,57,58,59,60,61,62,63,64)/q+4
InChIKey
MNJQKJIRHNYGTL-UHFFFAOYSA-N
Compound name
[dimethylamino-[[15,24,33-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]methylsulfanyl]methylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1126
Patents

1094.4852 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.4925 295.4
[M+Na]+ 1117.4744 307.0
[M+NH4]+ 1112.5190 303.4
[M+K]+ 1133.4484 301.5
[M-H]- 1093.4779 300.9
[M+Na-2H]- 1115.4599 307.3
[M]+ 1094.4847 302.6
[M]- 1094.4857 302.6
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.