CID 136607974

607724-37-8

Structural Information

Molecular Formula
C26H25N5O19S6
SMILES
C1=CC(=CC=C1N=NC2=C(C=C3C(=C2O)C=CC(=C3N=NC4=C(C=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)N)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C26H25N5O19S6/c27-20-7-6-18-19(24(20)30-29-21-8-5-17(13-22(21)53(37,38)39)52(35,36)12-10-50-56(46,47)48)14-23(54(40,41)42)25(26(18)32)31-28-15-1-3-16(4-2-15)51(33,34)11-9-49-55(43,44)45/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
VDDNBWJTSJZVEW-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

902.9468 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.95408 248.3
[M+Na]+ 925.93602 261.6
[M-H]- 901.93952 253.3
[M+NH4]+ 920.98062 255.1
[M+K]+ 941.90996 248.5
[M+H-H2O]+ 885.94406 240.2
[M+HCOO]- 947.94500 256.4
[M+CH3COO]- 961.96065 259.2
[M+Na-2H]- 923.92147 269.9
[M]+ 902.94625 281.9
[M]- 902.94735 281.9
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