CID 483049

4-[(6-{[4-(n-{6-[(4-carboxy-2-methoxyphenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)phenyl]carbonylamino}-1-hydroxy-3-sulfo(2-naphthyl))diazenyl]-3-methoxybenzoic acid

Structural Information

Molecular Formula
C44H32N6O16S2
SMILES
COC1=C(C=CC(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C=C7)C(=O)O)OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C44H32N6O16S2/c1-65-33-17-23(43(55)56)7-13-31(33)47-49-37-35(67(59,60)61)19-25-15-27(9-11-29(25)39(37)51)45-41(53)21-3-5-22(6-4-21)42(54)46-28-10-12-30-26(16-28)20-36(68(62,63)64)38(40(30)52)50-48-32-14-8-24(44(57)58)18-34(32)66-2/h3-20,51-52H,1-2H3,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60,61)(H,62,63,64)
InChIKey
HDJNQQFDQVUWNW-UHFFFAOYSA-N
Compound name
4-[[6-[[4-[[6-[(4-carboxy-2-methoxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

964.1316 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.13888 300.1
[M+Na]+ 987.12082 311.5
[M-H]- 963.12432 307.4
[M+NH4]+ 982.16542 307.1
[M+K]+ 1003.0948 298.7
[M+H-H2O]+ 947.12886 283.0
[M+HCOO]- 1009.1298 307.2
[M+CH3COO]- 1023.1455 309.1
[M+Na-2H]- 985.10627 329.7
[M]+ 964.13105 345.5
[M]- 964.13215 345.5
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