CID 136180170

Einecs 280-290-5

Structural Information

Molecular Formula
C35H27ClN6O17S4
SMILES
CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)OC)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C(=CC(=C6)S(=O)(=O)O)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C35H27ClN6O17S4/c1-15-5-25(29(59-2)14-24(15)39-40-26-11-19(60(47,48)49)7-17-8-20(61(50,51)52)13-28(43)31(17)26)38-35(46)37-18-3-4-22-16(6-18)9-30(63(56,57)58)32(33(22)44)42-41-27-12-21(62(53,54)55)10-23(36)34(27)45/h3-14,43-45H,1-2H3,(H2,37,38,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
XDDKGMMFJUPRMB-UHFFFAOYSA-N
Compound name
4-[[4-[[6-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

966.0004 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.00768 249.0
[M+Na]+ 988.98962 257.0
[M+NH4]+ 984.03422 254.9
[M+K]+ 1004.9636 256.0
[M-H]- 964.99312 249.9
[M+Na-2H]- 986.97507 278.6
[M]+ 965.99985 253.3
[M]- 966.00095 253.3
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.