CID 479696

N,n'-bis-(2-(5-hydroxy-6-(azo-(2-methoxy-4-benzoic acid)-7-naphthalenesulfonic acid)urea

Structural Information

Molecular Formula
C37H28N6O15S2
SMILES
COC1=C(C=CC(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=C(C=C6)C(=O)O)OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C37H28N6O15S2/c1-57-27-13-17(35(46)47)3-9-25(27)40-42-31-29(59(51,52)53)15-19-11-21(5-7-23(19)33(31)44)38-37(50)39-22-6-8-24-20(12-22)16-30(60(54,55)56)32(34(24)45)43-41-26-10-4-18(36(48)49)14-28(26)58-2/h3-16,44-45H,1-2H3,(H,46,47)(H,48,49)(H2,38,39,50)(H,51,52,53)(H,54,55,56)
InChIKey
JXUHBWNTCSFTME-UHFFFAOYSA-N
Compound name
4-[[6-[[6-[(4-carboxy-2-methoxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

860.1054 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.11268 283.4
[M+Na]+ 883.09462 293.9
[M-H]- 859.09812 288.5
[M+NH4]+ 878.13922 289.6
[M+K]+ 899.06856 282.6
[M+H-H2O]+ 843.10266 267.3
[M+HCOO]- 905.10360 290.1
[M+CH3COO]- 919.11925 292.5
[M+Na-2H]- 881.08007 311.9
[M]+ 860.10485 324.7
[M]- 860.10595 324.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe