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 311.7
[M+Na]+ 1194.0981 326.5
[M-H]- 1170.1016 322.2
[M+NH4]+ 1189.1427 321.3
[M+K]+ 1210.0721 313.8
[M+H-H2O]+ 1154.1062 300.3
[M+HCOO]- 1216.1071 320.9
[M+CH3COO]- 1230.1228 322.1
[M+Na-2H]- 1192.0836 350.1
[M]+ 1171.1084 368.4
[M]- 1171.1094 368.4
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.