CID 16131207

70210-30-9

Structural Information

Molecular Formula
C48H38N12O16S4
SMILES
CC(=O)NC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)N=NC4=C(C=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C)N=NC6=C(C=C(C=C6)N=NC7=CC=C(C=C7)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C48H38N12O16S4/c1-27(61)49-43-23-33(11-19-39(43)57-59-41-21-13-35(25-45(41)79(71,72)73)55-53-31-7-15-37(16-8-31)77(65,66)67)51-47(63)29-3-5-30(6-4-29)48(64)52-34-12-20-40(44(24-34)50-28(2)62)58-60-42-22-14-36(26-46(42)80(74,75)76)56-54-32-9-17-38(18-10-32)78(68,69)70/h3-26H,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)
InChIKey
YEMFTKQHJDLOQR-UHFFFAOYSA-N
Compound name
2-[[2-acetamido-4-[[4-[[3-acetamido-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]carbamoyl]benzoyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1166.1411 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1167.1484 330.0
[M+Na]+ 1189.1303 341.4
[M-H]- 1165.1338 339.2
[M+NH4]+ 1184.1749 337.5
[M+K]+ 1205.1043 330.1
[M+H-H2O]+ 1149.1384 312.8
[M+HCOO]- 1211.1393 336.4
[M+CH3COO]- 1225.1550 337.1
[M+Na-2H]- 1187.1158 364.5
[M]+ 1166.1406 379.8
[M]- 1166.1416 379.8
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.