CID 136597715

Einecs 286-577-1

Structural Information

Molecular Formula
C34H26N6O20S6
SMILES
C1=CC(=C(C=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N)O)S(=O)(=O)O)C=CC4=C(C=C(C=C4)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O)S(=O)(=O)O
InChI
InChI=1S/C34H26N6O20S6/c35-23-13-21(61(43,44)45)7-17-9-27(65(55,56)57)31(33(41)29(17)23)39-37-19-5-3-15(25(11-19)63(49,50)51)1-2-16-4-6-20(12-26(16)64(52,53)54)38-40-32-28(66(58,59)60)10-18-8-22(62(46,47)48)14-24(36)30(18)34(32)42/h1-14,41-42H,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
CAEVUZKGQQIQGZ-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[2-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

1029.9526 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.9599 283.8
[M+Na]+ 1052.9418 298.8
[M-H]- 1028.9453 291.0
[M+NH4]+ 1047.9864 291.7
[M+K]+ 1068.9158 285.7
[M+H-H2O]+ 1012.9499 275.7
[M+HCOO]- 1074.9508 292.1
[M+CH3COO]- 1088.9665 294.0
[M+Na-2H]- 1050.9273 306.8
[M]+ 1029.9521 322.7
[M]- 1029.9531 322.7
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

patents stripe