CID 16130926

70209-90-4

Structural Information

Molecular Formula
C48H35N9O19S4
SMILES
COC1=C(C2=C(C=C(C=C2)S(=O)(=O)O)C(=C1)N=NC3=C(C=C(C=C3)NC(=O)C4=CC(=CC=C4)N=NC5=CC(=C(C=C5)O)C(=O)O)S(=O)(=O)O)N=NC6=C(C7=C(C=C(C=C7C=C6S(=O)(=O)O)S(=O)(=O)O)NC(=O)C8=CC(=CC=C8)N)O
InChI
InChI=1S/C48H35N9O19S4/c1-76-39-22-36(55-54-35-12-8-27(19-40(35)79(70,71)72)50-46(60)24-5-3-7-28(15-24)52-53-29-9-13-38(58)34(18-29)48(62)63)33-20-30(77(64,65)66)10-11-32(33)43(39)56-57-44-41(80(73,74)75)17-25-16-31(78(67,68)69)21-37(42(25)45(44)59)51-47(61)23-4-2-6-26(49)14-23/h2-22,58-59H,49H2,1H3,(H,50,60)(H,51,61)(H,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)
InChIKey
SCHPHTFCMNBHOT-UHFFFAOYSA-N
Compound name
5-[[3-[[4-[[4-[[8-[(3-aminobenzoyl)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]-3-sulfophenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1169.0933 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1170.1006 297.7
[M+Na]+ 1192.0825 306.9
[M+NH4]+ 1187.1271 305.4
[M+K]+ 1208.0565 303.4
[M-H]- 1168.0860 301.6
[M+Na-2H]- 1190.0680 328.8
[M]+ 1169.0928 304.5
[M]- 1169.0938 304.5
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

No patent data available for this compound.