CID 135853999

87440-96-8

Structural Information

Molecular Formula
C40H27N7O13S4
SMILES
C1=CC=C2C(=C1)C(=CC=C2N=NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O)N=NC5=C6C=C(C=CC6=C(C=C5)N=NC7=C(C=C8C=C(C=CC8=C7O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H27N7O13S4/c41-22-8-10-25-21(16-22)17-38(64(58,59)60)39(40(25)48)47-46-34-14-15-35(30-20-24(61(49,50)51)9-11-28(30)34)45-44-33-13-12-32(26-4-1-2-5-27(26)33)43-42-23-18-31-29(37(19-23)63(55,56)57)6-3-7-36(31)62(52,53)54/h1-20,48H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
GOQXEEQFZJDIKI-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
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]+ 942.062276 294.5
[M+Na]+ 964.044218 310.1
[M-H]- 940.047724 300.5
[M+NH4]+ 959.088823 302.8
[M+K]+ 980.018158 297.2
[M+H-H2O]+ 924.052260 282.1
[M+HCOO]- 986.053201 303.0
[M+CH3COO]- 1000.068851 304.8
[M+Na-2H]- 962.029666 318.1
[M]+ 941.05445142 343.4
[M]- 941.05554858 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.