CID 136055758

Einecs 278-236-0

Structural Information

Molecular Formula
C48H37N9O19S4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=C(C=C7C(=C6O)C=CC(=C7N=NC8=C(C=C(C=C8)[N+](=O)[O-])C(=O)O)N)S(=O)(=O)O)OC)OC)S(=O)(=O)O
InChI
InChI=1S/C48H37N9O19S4/c1-23-4-9-28(10-5-23)77(64,65)56-37-21-29(78(66,67)68)16-26-19-40(79(69,70)71)45(47(59)42(26)37)55-52-36-14-7-25(18-39(36)76-3)24-6-13-35(38(17-24)75-2)51-54-44-41(80(72,73)74)22-31-30(46(44)58)11-12-33(49)43(31)53-50-34-15-8-27(57(62)63)20-32(34)48(60)61/h4-22,56,58-59H,49H2,1-3H3,(H,60,61)(H,66,67,68)(H,69,70,71)(H,72,73,74)
InChIKey
YIIHVVBNVYHSBL-UHFFFAOYSA-N
Compound name
2-[[2-amino-5-hydroxy-6-[[4-[4-[[1-hydroxy-8-[(4-methylphenyl)sulfonylamino]-3,6-disulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1171.1089 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1172.1162 294.5
[M+Na]+ 1194.0981 303.1
[M+NH4]+ 1189.1427 301.9
[M+K]+ 1210.0721 300.6
[M-H]- 1170.1016 298.0
[M+Na-2H]- 1192.0836 326.2
[M]+ 1171.1084 300.9
[M]- 1171.1094 300.9
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.