CID 483033

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

Structural Information

Molecular Formula
C41H26N6O16S2
SMILES
C1=CC(=CC=C1C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC(=O)C=C(O4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C41H26N6O16S2/c48-27-17-30(38(51)42-25-9-11-28-21(13-25)15-32(64(57,58)59)34(36(28)49)46-44-23-5-1-19(2-6-23)40(53)54)63-31(18-27)39(52)43-26-10-12-29-22(14-26)16-33(65(60,61)62)35(37(29)50)47-45-24-7-3-20(4-8-24)41(55)56/h1-18,49-50H,(H,42,51)(H,43,52)(H,53,54)(H,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
GIFBMTBZLXNWMR-UHFFFAOYSA-N
Compound name
4-[[6-[[6-[[6-[(4-carboxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]-4-oxopyran-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

922.08466 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.09194 295.2
[M+Na]+ 945.07388 305.5
[M-H]- 921.07738 302.2
[M+NH4]+ 940.11848 302.0
[M+K]+ 961.04782 294.6
[M+H-H2O]+ 905.08192 279.7
[M+HCOO]- 967.08286 302.2
[M+CH3COO]- 981.09851 304.2
[M+Na-2H]- 943.05933 324.6
[M]+ 922.08411 340.8
[M]- 922.08521 340.8
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