CID 136617531

Einecs 286-556-7

Structural Information

Molecular Formula
C34H26N6O17S5
SMILES
C1=CC(=CC2=C(C(=C(C=C21)S(=O)(=O)O)N=NC3=CC(=C(C=C3)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)S(=O)(=O)O)O)N
InChI
InChI=1S/C34H26N6O17S5/c35-20-6-3-18-10-28(61(52,53)54)31(33(41)24(18)12-20)39-37-21-7-4-16(26(13-21)59(46,47)48)1-2-17-5-8-22(14-27(17)60(49,50)51)38-40-32-29(62(55,56)57)11-19-9-23(58(43,44)45)15-25(36)30(19)34(32)42/h1-15,41-42H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)
InChIKey
QSSQXGHYESCFPV-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[2-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-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

11
Patents

949.9958 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.00308 282.8
[M+Na]+ 972.98502 297.8
[M-H]- 948.98852 289.1
[M+NH4]+ 968.02962 290.6
[M+K]+ 988.95896 284.8
[M+H-H2O]+ 932.99306 272.5
[M+HCOO]- 994.99400 291.0
[M+CH3COO]- 1009.0097 293.1
[M+Na-2H]- 970.97047 306.4
[M]+ 949.99525 324.2
[M]- 949.99635 324.2
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

patents stripe