CID 16130550

5-[(6-{[4-(n-{6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)phenyl]carbonylamino}-1-hydroxy-3-sulfo-2-naphthyl)diazenyl]benzene-1,3-dicarboxylic acid

Structural Information

Molecular Formula
C44H28N6O18S2
SMILES
C1=CC(=CC=C1C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC(=CC(=C4)C(=O)O)C(=O)O)S(=O)(=O)O)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC(=CC(=C7)C(=O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C44H28N6O18S2/c51-37-31-7-5-27(11-21(31)17-33(69(63,64)65)35(37)49-47-29-13-23(41(55)56)9-24(14-29)42(57)58)45-39(53)19-1-2-20(4-3-19)40(54)46-28-6-8-32-22(12-28)18-34(70(66,67)68)36(38(32)52)50-48-30-15-25(43(59)60)10-26(16-30)44(61)62/h1-18,51-52H,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
PAKLCCFDTFSXNU-UHFFFAOYSA-N
Compound name
5-[[6-[[4-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

992.09015 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.09743 300.7
[M+Na]+ 1015.0794 310.5
[M-H]- 991.08287 309.4
[M+NH4]+ 1010.1240 307.5
[M+K]+ 1031.0533 298.6
[M+H-H2O]+ 975.08741 282.9
[M+HCOO]- 1037.0884 307.4
[M+CH3COO]- 1051.1040 309.3
[M+Na-2H]- 1013.0648 331.5
[M]+ 992.08960 345.6
[M]- 992.09070 345.6
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