CID 135570994

5905-21-5

Structural Information

Molecular Formula
C42H30N6O14S2
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C=C(C6=C5C=CC(=C6)S(=O)(=O)O)N=NC7=CC(=C(C=C7)O)C(=O)O)OCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H30N6O14S2/c49-34-15-11-27(18-32(34)42(54)55)45-46-33-20-35(62-21-37(50)51)38(30-14-12-28(19-31(30)33)63(56,57)58)47-48-39-36(64(59,60)61)17-23-16-26(10-13-29(23)40(39)52)43-24-6-8-25(9-7-24)44-41(53)22-4-2-1-3-5-22/h1-20,43,49,52H,21H2,(H,44,53)(H,50,51)(H,54,55)(H,56,57,58)(H,59,60,61)
InChIKey
UJYZNAGFZGDNTM-UHFFFAOYSA-N
Compound name
5-[[4-[[6-(4-benzamidoanilino)-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-(carboxymethoxy)-7-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

906.12616 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.13344 290.6
[M+Na]+ 929.11538 302.4
[M-H]- 905.11888 296.5
[M+NH4]+ 924.15998 297.5
[M+K]+ 945.08932 290.6
[M+H-H2O]+ 889.12342 273.0
[M+HCOO]- 951.12436 297.7
[M+CH3COO]- 965.14001 299.9
[M+Na-2H]- 927.10083 318.8
[M]+ 906.12561 336.0
[M]- 906.12671 336.0
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

No patent data available for this compound.