CID 483045

4-[(6-{[4-(n-{6-[(4-carboxyphenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)phenyl]carbonylamino}-1-hydroxy-3-sulfo-2-naphthyl)diazenyl]benzoic acid

Structural Information

Molecular Formula
C42H28N6O14S2
SMILES
C1=CC(=CC=C1C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)C(=O)O)S(=O)(=O)O)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H28N6O14S2/c49-37-31-15-13-29(17-25(31)19-33(63(57,58)59)35(37)47-45-27-9-5-23(6-10-27)41(53)54)43-39(51)21-1-2-22(4-3-21)40(52)44-30-14-16-32-26(18-30)20-34(64(60,61)62)36(38(32)50)48-46-28-11-7-24(8-12-28)42(55)56/h1-20,49-50H,(H,43,51)(H,44,52)(H,53,54)(H,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
OVABSBCNBBOZAB-UHFFFAOYSA-N
Compound name
4-[[6-[[4-[[6-[(4-carboxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

904.1105 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.11778 288.3
[M+Na]+ 927.09972 299.8
[M-H]- 903.10322 295.1
[M+NH4]+ 922.14432 295.4
[M+K]+ 943.07366 287.9
[M+H-H2O]+ 887.10776 270.5
[M+HCOO]- 949.10870 295.7
[M+CH3COO]- 963.12435 297.9
[M+Na-2H]- 925.08517 317.3
[M]+ 904.10995 335.5
[M]- 904.11105 335.5
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