CID 176271

68140-34-1

Structural Information

Molecular Formula
C32H23N5O17S4
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)O)O)O)O)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C32H23N5O17S4/c33-29-25(57(49,50)51)12-24(56(46,47)48)17-3-6-20(31(41)28(17)29)36-34-18-4-1-13(8-21(18)38)14-2-5-19(22(39)9-14)35-37-30-26(58(52,53)54)10-15-7-16(55(43,44)45)11-23(40)27(15)32(30)42/h1-12,38-42H,33H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
BEXVBSFIKJIIFJ-UHFFFAOYSA-N
Compound name
4-amino-6-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

876.9972 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.00448 253.7
[M+Na]+ 899.98642 261.3
[M+NH4]+ 895.03102 258.9
[M+K]+ 915.96036 260.2
[M-H]- 875.98992 253.8
[M+Na-2H]- 897.97187 281.4
[M]+ 876.99665 257.4
[M]- 876.99775 257.4
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.