CID 17264

Ismafast blue 4gl

Structural Information

Molecular Formula
C42H29N7O13S4
SMILES
C1=CC=C(C=C1)NC2=CC3=CC(=C(C(=C3C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=C7C=C(C=CC7=C(C=C6)N=NC8=C(C=CC(=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C42H29N7O13S4/c50-42-40(66(60,61)62)21-24-20-26(43-25-6-2-1-3-7-25)10-13-29(24)41(42)49-47-35-16-15-34(30-8-4-5-9-31(30)35)44-46-37-18-17-36(32-14-11-27(22-33(32)37)63(51,52)53)45-48-38-23-28(64(54,55)56)12-19-39(38)65(57,58)59/h1-23,43,50H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
GITYJBMOIRYPMT-UHFFFAOYSA-N
Compound name
2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

967.0706 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.07788 298.0
[M+Na]+ 990.05982 313.6
[M-H]- 966.06332 304.2
[M+NH4]+ 985.10442 306.2
[M+K]+ 1006.0338 300.2
[M+H-H2O]+ 950.06786 284.3
[M+HCOO]- 1012.0688 306.3
[M+CH3COO]- 1026.0845 308.0
[M+Na-2H]- 988.04527 322.0
[M]+ 967.07005 346.8
[M]- 967.07115 346.8
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.