CID 44145322

Einecs 278-235-5

Structural Information

Molecular Formula
C53H39N11O20S4
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C(=C3O)C=CC(=C4N=NC5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=CC=C6)S(=O)(=O)O)OC)N=NC7=C(C=C8C(=C7O)C=CC(=C8N=NC9=C(C=C(C=C9)[N+](=O)[O-])C(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C53H39N11O20S4/c1-83-42-20-26(8-15-38(42)57-62-49-45(87(77,78)79)24-33-31(51(49)65)12-14-36(54)47(33)60-56-37-17-10-29(64(69)70)22-35(37)53(67)68)27-9-16-39(43(21-27)84-2)58-63-50-46(88(80,81)82)25-34-32(52(50)66)13-18-40(55-28-6-4-3-5-7-28)48(34)61-59-41-23-30(85(71,72)73)11-19-44(41)86(74,75)76/h3-25,55,65-66H,54H2,1-2H3,(H,67,68)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)
InChIKey
JEPFFMFMUHJBAJ-UHFFFAOYSA-N
Compound name
2-[[2-amino-6-[[4-[4-[[6-anilino-5-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1277.1256 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1278.1329 326.9
[M+Na]+ 1300.1148 341.0
[M-H]- 1276.1183 337.8
[M+NH4]+ 1295.1594 336.2
[M+K]+ 1316.0888 329.5
[M+H-H2O]+ 1260.1229 314.7
[M+HCOO]- 1322.1238 335.3
[M+CH3COO]- 1336.1395 336.0
[M+Na-2H]- 1298.1003 366.5
[M]+ 1277.1251 382.2
[M]- 1277.1261 382.2
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.