CID 172152

Einecs 270-630-0

Structural Information

Molecular Formula
C45H32N10O13S4
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=C4C=C(C=CC4=C(C=C3)NC(=O)NC5=C6C=CC(=CC6=C(C=C5)N=NC7=CC=C(C=C7)N=NC8=CC=C(C=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C45H32N10O13S4/c56-45(46-41-21-23-43(39-25-35(71(63,64)65)17-19-37(39)41)54-52-29-5-1-27(2-6-29)48-50-31-9-13-33(14-10-31)69(57,58)59)47-42-22-24-44(40-26-36(72(66,67)68)18-20-38(40)42)55-53-30-7-3-28(4-8-30)49-51-32-11-15-34(16-12-32)70(60,61)62/h1-26H,(H2,46,47,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
AQTOWVAJNCRYCE-UHFFFAOYSA-N
Compound name
8-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-[[6-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]carbamoylamino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1048.1033 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.1106 313.3
[M+Na]+ 1071.0925 327.5
[M-H]- 1047.0960 320.4
[M+NH4]+ 1066.1371 321.4
[M+K]+ 1087.0665 315.6
[M+H-H2O]+ 1031.1006 298.0
[M+HCOO]- 1093.1015 321.0
[M+CH3COO]- 1107.1172 322.2
[M+Na-2H]- 1069.0780 341.5
[M]+ 1048.1028 365.1
[M]- 1048.1038 365.1
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.