CID 479702

N,n'-bis-(2-(5-hydroxy-6-(azo-(3-(carboxyethoxy)phenyl))-7-naphthalenesulfonic acid))urea

Structural Information

Molecular Formula
C39H32N6O13S2
SMILES
CCOC(=O)C1=CC(=CC=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC(=C6)C(=O)OCC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C39H32N6O13S2/c1-3-57-37(48)21-7-5-9-27(15-21)42-44-33-31(59(51,52)53)19-23-17-25(11-13-29(23)35(33)46)40-39(50)41-26-12-14-30-24(18-26)20-32(60(54,55)56)34(36(30)47)45-43-28-10-6-8-22(16-28)38(49)58-4-2/h5-20,46-47H,3-4H2,1-2H3,(H2,40,41,50)(H,51,52,53)(H,54,55,56)
InChIKey
JHUXAUACYBZIDU-UHFFFAOYSA-N
Compound name
3-[(3-ethoxycarbonylphenyl)diazenyl]-7-[[6-[(3-ethoxycarbonylphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

856.14685 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.15413 282.8
[M+Na]+ 879.13607 293.8
[M-H]- 855.13957 287.8
[M+NH4]+ 874.18067 289.2
[M+K]+ 895.11001 281.8
[M+H-H2O]+ 839.14411 266.0
[M+HCOO]- 901.14505 289.7
[M+CH3COO]- 915.16070 292.2
[M+Na-2H]- 877.12152 311.0
[M]+ 856.14630 326.4
[M]- 856.14740 326.4
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