CID 483053

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

Structural Information

Molecular Formula
C42H26Cl2N6O14S2
SMILES
C1=CC(=CC=C1C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C(C=CC(=C4)C(=O)O)Cl)S(=O)(=O)O)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=CC(=C7)C(=O)O)Cl)S(=O)(=O)O
InChI
InChI=1S/C42H26Cl2N6O14S2/c43-29-11-5-21(41(55)56)15-31(29)47-49-35-33(65(59,60)61)17-23-13-25(7-9-27(23)37(35)51)45-39(53)19-1-2-20(4-3-19)40(54)46-26-8-10-28-24(14-26)18-34(66(62,63)64)36(38(28)52)50-48-32-16-22(42(57)58)6-12-30(32)44/h1-18,51-52H,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60,61)(H,62,63,64)
InChIKey
HPEQHDLUAKEBCF-UHFFFAOYSA-N
Compound name
3-[[6-[[4-[[6-[(5-carboxy-2-chlorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

972.03253 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.03981 266.7
[M+Na]+ 995.02175 279.2
[M-H]- 971.02525 274.3
[M+NH4]+ 990.06635 274.4
[M+K]+ 1010.9957 266.9
[M+H-H2O]+ 955.02979 251.0
[M+HCOO]- 1017.0307 275.2
[M+CH3COO]- 1031.0464 277.9
[M+Na-2H]- 993.00720 299.3
[M]+ 972.03198 313.6
[M]- 972.03308 313.6
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