CID 415603

Erie fast blue rl

Structural Information

Molecular Formula
C40H27N7O13S4
SMILES
C1=CC=C2C(=C1)C(=CC=C2N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC6=C(C=C(C=C6C=C5S(=O)(=O)O)N)O)S(=O)(=O)O)N=NC7=CC8=C(C=C(C=C8C=C7)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H27N7O13S4/c41-23-13-22-15-40(64(58,59)60)37(20-30(22)38(48)16-23)47-45-35-11-12-36(32-18-25(61(49,50)51)7-8-29(32)35)46-44-34-10-9-33(27-3-1-2-4-28(27)34)43-42-24-6-5-21-14-26(62(52,53)54)19-39(31(21)17-24)63(55,56)57/h1-20,48H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
GWLAPMFOWIKXPX-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[(6-amino-8-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

941.055 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.06228 294.5
[M+Na]+ 964.04422 310.1
[M-H]- 940.04772 300.5
[M+NH4]+ 959.08882 302.8
[M+K]+ 980.01816 297.2
[M+H-H2O]+ 924.05226 282.1
[M+HCOO]- 986.05320 303.0
[M+CH3COO]- 1000.0689 304.8
[M+Na-2H]- 962.02967 318.1
[M]+ 941.05445 343.4
[M]- 941.05555 343.4
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.