CID 16130544

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

Structural Information

Molecular Formula
C43H26N6O20S2
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC(=O)C3=CC(=O)C=C(O3)C(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC(=CC(=C6)C(=O)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O)N=NC7=CC(=CC(=C7)C(=O)O)C(=O)O)O
InChI
InChI=1S/C43H26N6O20S2/c50-27-15-30(38(53)44-23-1-3-28-17(7-23)13-32(70(63,64)65)34(36(28)51)48-46-25-9-19(40(55)56)5-20(10-25)41(57)58)69-31(16-27)39(54)45-24-2-4-29-18(8-24)14-33(71(66,67)68)35(37(29)52)49-47-26-11-21(42(59)60)6-22(12-26)43(61)62/h1-16,51-52H,(H,44,53)(H,45,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
JJRWPKKRPZIZOC-UHFFFAOYSA-N
Compound name
5-[[6-[[6-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]-4-oxopyran-2-carbonyl]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

1010.06433 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.0716 308.2
[M+Na]+ 1033.0535 316.8
[M-H]- 1009.0571 317.1
[M+NH4]+ 1028.0982 314.7
[M+K]+ 1049.0275 305.9
[M+H-H2O]+ 993.06159 292.7
[M+HCOO]- 1055.0625 314.5
[M+CH3COO]- 1069.0782 316.2
[M+Na-2H]- 1031.0390 339.2
[M]+ 1010.0638 351.2
[M]- 1010.0649 351.2
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