CID 483025

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

Structural Information

Molecular Formula
C41H27N7O14S2
SMILES
C1=CC(=NC(=C1)C(=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/C41H27N7O14S2/c49-36-28-14-12-26(16-22(28)18-32(63(57,58)59)34(36)47-45-24-8-4-20(5-9-24)40(53)54)42-38(51)30-2-1-3-31(44-30)39(52)43-27-13-15-29-23(17-27)19-33(64(60,61)62)35(37(29)50)48-46-25-10-6-21(7-11-25)41(55)56/h1-19,49-50H,(H,42,51)(H,43,52)(H,53,54)(H,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
SDJZTOLGNPZAHE-UHFFFAOYSA-N
Compound name
4-[[6-[[6-[[6-[(4-carboxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]pyridine-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

905.1057 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.11298 284.8
[M+Na]+ 928.09492 296.0
[M-H]- 904.09842 290.1
[M+NH4]+ 923.13952 291.3
[M+K]+ 944.06886 283.2
[M+H-H2O]+ 888.10296 266.7
[M+HCOO]- 950.10390 291.6
[M+CH3COO]- 964.11955 293.9
[M+Na-2H]- 926.08037 311.6
[M]+ 905.10515 330.9
[M]- 905.10625 330.9
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