CID 483065

2-(4-{[6-({4-[(6-{[4-(carboxymethyl)phenyl]diazenyl}-5-hydroxy-7-sulfo(2-naphthyl))amino]-2,3-dioxocyclobut-1(4)-enyl}amino)-1-hydroxy-3-sulfo-2-naphthyl]diazenyl}phenyl)acetic acid

Structural Information

Molecular Formula
C40H28N6O14S2
SMILES
C1=CC(=CC=C1CC(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=C(C(=O)C4=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)CC(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H28N6O14S2/c47-31(48)13-19-1-5-23(6-2-19)43-45-33-29(61(55,56)57)17-21-15-25(9-11-27(21)37(33)51)41-35-36(40(54)39(35)53)42-26-10-12-28-22(16-26)18-30(62(58,59)60)34(38(28)52)46-44-24-7-3-20(4-8-24)14-32(49)50/h1-12,15-18,41-42,51-52H,13-14H2,(H,47,48)(H,49,50)(H,55,56,57)(H,58,59,60)
InChIKey
KLHHKNWJXAGBDV-UHFFFAOYSA-N
Compound name
2-[4-[[6-[[2-[[6-[[4-(carboxymethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

880.1105 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.11778 292.4
[M+Na]+ 903.09972 304.1
[M-H]- 879.10322 297.6
[M+NH4]+ 898.14432 298.8
[M+K]+ 919.07366 291.9
[M+H-H2O]+ 863.10776 275.9
[M+HCOO]- 925.10870 299.1
[M+CH3COO]- 939.12435 301.2
[M+Na-2H]- 901.08517 318.7
[M]+ 880.10995 333.8
[M]- 880.11105 333.8
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.