CID 175141

72749-84-9

Structural Information

Molecular Formula
C42H32N6O16S4
SMILES
CCOC1=C(C2=C(C=C(C=C2)S(=O)(=O)O)C(=C1)N=NC3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4)S(=O)(=O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)NC(=O)C7=CC=CC=C7)O
InChI
InChI=1S/C42H32N6O16S4/c1-2-64-34-22-32(46-45-31-16-13-26(19-35(31)67(58,59)60)43-41(50)23-9-5-3-6-10-23)30-20-27(65(52,53)54)14-15-29(30)38(34)47-48-39-36(68(61,62)63)18-25-17-28(66(55,56)57)21-33(37(25)40(39)49)44-42(51)24-11-7-4-8-12-24/h3-22,49H,2H2,1H3,(H,43,50)(H,44,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)
InChIKey
LSHFVNGEPDKUFH-UHFFFAOYSA-N
Compound name
5-benzamido-3-[[4-[(4-benzamido-2-sulfophenyl)diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1004.07574 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.0830 295.7
[M+Na]+ 1027.0650 310.2
[M-H]- 1003.0685 303.2
[M+NH4]+ 1022.1096 303.7
[M+K]+ 1043.0389 295.7
[M+H-H2O]+ 987.07300 281.5
[M+HCOO]- 1049.0739 303.8
[M+CH3COO]- 1063.0896 305.7
[M+Na-2H]- 1025.0504 321.2
[M]+ 1004.0752 342.6
[M]- 1004.0763 342.6
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.