CID 135571061

59262-64-5

Structural Information

Molecular Formula
C45H34N12O15S4
SMILES
C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)NC(=O)NC5=CC=C(C=C5)N=NC6=C(C=C7C=C(C(=C(C7=C6N)O)N=NC8=CC=CC=C8)S(=O)(=O)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C45H34N12O15S4/c46-37-35-23(21-33(75(67,68)69)41(43(35)58)56-50-27-7-3-1-4-8-27)19-31(73(61,62)63)39(37)54-52-29-15-11-25(12-16-29)48-45(60)49-26-13-17-30(18-14-26)53-55-40-32(74(64,65)66)20-24-22-34(76(70,71)72)42(44(59)36(24)38(40)47)57-51-28-9-5-2-6-10-28/h1-22,58-59H,46-47H2,(H2,48,49,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)
InChIKey
JRUXPTGINOMFMF-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1110.115 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1111.1223 327.8
[M+Na]+ 1133.1042 340.9
[M-H]- 1109.1077 335.1
[M+NH4]+ 1128.1488 335.5
[M+K]+ 1149.0782 331.6
[M+H-H2O]+ 1093.1123 313.2
[M+HCOO]- 1155.1132 334.6
[M+CH3COO]- 1169.1289 335.3
[M+Na-2H]- 1131.0897 359.5
[M]+ 1110.1145 376.4
[M]- 1110.1155 376.4
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.