CID 135511078

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

Structural Information

Molecular Formula
C41H27N7O15S2
SMILES
C1=CC(=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC(=CC(=N4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=CC(=C7)C(=O)O)S(=O)(=O)O)O)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C41H27N7O15S2/c49-27-17-30(38(52)42-23-7-9-28-21(13-23)15-32(64(58,59)60)34(36(28)50)47-45-25-5-1-3-19(11-25)40(54)55)44-31(18-27)39(53)43-24-8-10-29-22(14-24)16-33(65(61,62)63)35(37(29)51)48-46-26-6-2-4-20(12-26)41(56)57/h1-18,50-51H,(H,42,52)(H,43,53)(H,44,49)(H,54,55)(H,56,57)(H,58,59,60)(H,61,62,63)
InChIKey
FNIVJSMTMVCXTP-UHFFFAOYSA-N
Compound name
3-[[6-[[6-[[6-[(3-carboxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]-4-hydroxypyridine-2-carbonyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

921.10065 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.10793 288.0
[M+Na]+ 944.08987 298.9
[M-H]- 920.09337 293.4
[M+NH4]+ 939.13447 294.3
[M+K]+ 960.06381 286.3
[M+H-H2O]+ 904.09791 270.2
[M+HCOO]- 966.09885 294.6
[M+CH3COO]- 980.11450 296.8
[M+Na-2H]- 942.07532 315.0
[M]+ 921.10010 332.8
[M]- 921.10120 332.8
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

patents stripe