CID 135508902

(2e)-3-{4-[(6-{[n-(6-{[4-((1e)-2-carboxyvinyl)phenyl]diazenyl}-5-hydroxy-7-sulfo(2-naphthyl))carbamoyl]carbonylamino}-1-hydroxy-3-sulfo(2-naphthyl))diazenyl]phenyl}prop-2-enoic acid

Structural Information

Molecular Formula
C40H28N6O14S2
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)N=NC2=C(C=C3C(=C2O)C=CC(=C3)NC(=O)C(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)/C=C/C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H28N6O14S2/c47-33(48)15-5-21-1-7-25(8-2-21)43-45-35-31(61(55,56)57)19-23-17-27(11-13-29(23)37(35)51)41-39(53)40(54)42-28-12-14-30-24(18-28)20-32(62(58,59)60)36(38(30)52)46-44-26-9-3-22(4-10-26)6-16-34(49)50/h1-20,51-52H,(H,41,53)(H,42,54)(H,47,48)(H,49,50)(H,55,56,57)(H,58,59,60)/b15-5+,16-6+,45-43?,46-44?
InChIKey
QXLKRLDLPMVIJP-ZFBDMRHTSA-N
Compound name
(E)-3-[4-[[6-[[2-[[6-[[4-[(E)-2-carboxyethenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-2-oxoacetyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

880.1105 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.11778 281.8
[M+Na]+ 903.09972 291.7
[M-H]- 879.10322 287.5
[M+NH4]+ 898.14432 288.0
[M+K]+ 919.07366 280.6
[M+H-H2O]+ 863.10776 264.3
[M+HCOO]- 925.10870 288.5
[M+CH3COO]- 939.12435 290.9
[M+Na-2H]- 901.08517 310.6
[M]+ 880.10995 325.1
[M]- 880.11105 325.1
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

No patent data available for this compound.