CID 136075939

Einecs 280-089-2

Structural Information

Molecular Formula
C42H32N6O17S4
SMILES
CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3OS(=O)(=O)C4=CC=CC=C4)S(=O)(=O)O)OC)NC(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=CC=C7C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H32N6O17S4/c1-22-14-33(44-42(52)43-25-12-13-29-23(15-25)18-37(68(59,60)61)39(40(29)49)48-45-31-11-7-6-10-30(31)41(50)51)35(64-2)21-32(22)46-47-34-19-27(66(53,54)55)16-24-17-28(67(56,57)58)20-36(38(24)34)65-69(62,63)26-8-4-3-5-9-26/h3-21,49H,1-2H3,(H,50,51)(H2,43,44,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)
InChIKey
XMBYAXMYIFQZLD-UHFFFAOYSA-N
Compound name
2-[[6-[[4-[[8-(benzenesulfonyloxy)-3,6-disulfonaphthalen-1-yl]diazenyl]-2-methoxy-5-methylphenyl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1020.0707 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.0780 298.0
[M+Na]+ 1043.0599 312.5
[M-H]- 1019.0634 305.8
[M+NH4]+ 1038.1045 306.0
[M+K]+ 1059.0339 297.7
[M+H-H2O]+ 1003.0680 284.2
[M+HCOO]- 1065.0689 306.1
[M+CH3COO]- 1079.0846 307.9
[M+Na-2H]- 1041.0454 323.9
[M]+ 1020.0702 344.2
[M]- 1020.0712 344.2
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

No patent data available for this compound.