CID 483001

3-[(e)-(2-ethoxycarbonylphenyl)azo]-7-[[6-[(e)-(2-ethoxycarbonylphenyl)azo]-5-hydroxy-7-sulfo-2-naphthyl]carbamoylamino]-4-hydroxy-naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C39H32N6O13S2
SMILES
CCOC(=O)C1=CC=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC=C6C(=O)OCC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C39H32N6O13S2/c1-3-57-37(48)27-9-5-7-11-29(27)42-44-33-31(59(51,52)53)19-21-17-23(13-15-25(21)35(33)46)40-39(50)41-24-14-16-26-22(18-24)20-32(60(54,55)56)34(36(26)47)45-43-30-12-8-6-10-28(30)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
SKSQWTBBJJWMKP-UHFFFAOYSA-N
Compound name
3-[(2-ethoxycarbonylphenyl)diazenyl]-7-[[6-[(2-ethoxycarbonylphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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

No literature data available for this compound.

Patent stripe

patents stripe