CID 136075920

83249-28-9

Structural Information

Molecular Formula
C50H40N6O16S2
SMILES
COC1=CC=C(C=C1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=CC(=C7C=C(C=CC7=C6O)NC8=CC=C(C=C8)OC)S(=O)(=O)O)OCC(=O)O)OCC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C50H40N6O16S2/c1-69-34-11-5-30(6-12-34)51-32-9-15-36-29(19-32)22-45(74(66,67)68)48(50(36)62)56-54-40-18-4-28(21-43(40)72-26-47(59)60)27-3-17-39(42(20-27)71-25-46(57)58)53-55-41-24-44(73(63,64)65)38-23-33(10-16-37(38)49(41)61)52-31-7-13-35(70-2)14-8-31/h3-24,51-52,61-62H,25-26H2,1-2H3,(H,57,58)(H,59,60)(H,63,64,65)(H,66,67,68)
InChIKey
NFCAPXUJDSJXLO-UHFFFAOYSA-N
Compound name
2-[5-[3-(carboxymethoxy)-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-2-[[1-hydroxy-6-(4-methoxyanilino)-4-sulfonaphthalen-2-yl]diazenyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1044.1942 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.2015 315.7
[M+Na]+ 1067.1834 329.0
[M-H]- 1043.1869 322.6
[M+NH4]+ 1062.2280 323.0
[M+K]+ 1083.1574 315.2
[M+H-H2O]+ 1027.1915 298.5
[M+HCOO]- 1089.1924 322.7
[M+CH3COO]- 1103.2081 324.2
[M+Na-2H]- 1065.1689 344.0
[M]+ 1044.1937 361.0
[M]- 1044.1947 361.0
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.