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 278.0
[M+Na]+ 899.98642 292.6
[M-H]- 875.98992 283.5
[M+NH4]+ 895.03102 285.4
[M+K]+ 915.96036 279.7
[M+H-H2O]+ 859.99446 266.8
[M+HCOO]- 921.99540 286.0
[M+CH3COO]- 936.01105 288.4
[M+Na-2H]- 897.97187 301.5
[M]+ 876.99665 317.2
[M]- 876.99775 317.2
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.