CID 366386

Nsc634755

Structural Information

Molecular Formula
C34H28N6O20S6
SMILES
C1=CC(=C(C=C1N=NC2=C(C3=C(C=C2)C(=CC(=C3N)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O)CCC4=C(C=C(C=C4)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C34H28N6O20S6/c35-31-27(65(55,56)57)13-25(63(49,50)51)19-7-9-21(33(41)29(19)31)39-37-17-5-3-15(23(11-17)61(43,44)45)1-2-16-4-6-18(12-24(16)62(46,47)48)38-40-22-10-8-20-26(64(52,53)54)14-28(66(58,59)60)32(36)30(20)34(22)42/h3-14,41-42H,1-2,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
DRIRQHYXDYJJOH-UHFFFAOYSA-N
Compound name
4-amino-6-[[4-[2-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1031.9683 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1032.9756 285.4
[M+Na]+ 1054.9575 300.5
[M-H]- 1030.9610 292.5
[M+NH4]+ 1050.0021 293.3
[M+K]+ 1070.9315 287.3
[M+H-H2O]+ 1014.9656 277.3
[M+HCOO]- 1076.9665 293.6
[M+CH3COO]- 1090.9822 295.5
[M+Na-2H]- 1052.9430 308.4
[M]+ 1031.9678 324.4
[M]- 1031.9688 324.4
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.