CID 44152789

71598-15-7

Structural Information

Molecular Formula
C33H24N6O13S4
SMILES
C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)N=NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC6=C(C=C(C=C6C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C33H24N6O13S4/c40-33(34-21-5-9-23(10-6-21)36-38-25-3-1-19-13-27(53(41,42)43)17-31(29(19)15-25)55(47,48)49)35-22-7-11-24(12-8-22)37-39-26-4-2-20-14-28(54(44,45)46)18-32(30(20)16-26)56(50,51)52/h1-18H,(H2,34,35,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
YUOMODPTMPFRBY-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.02844 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.03572 270.6
[M+Na]+ 863.01766 284.7
[M-H]- 839.02116 275.9
[M+NH4]+ 858.06226 278.1
[M+K]+ 878.99160 271.8
[M+H-H2O]+ 823.02570 256.8
[M+HCOO]- 885.02664 278.8
[M+CH3COO]- 899.04229 281.3
[M+Na-2H]- 861.00311 294.2
[M]+ 840.02789 315.3
[M]- 840.02899 315.3
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.