CID 451868

111129-60-3

Structural Information

Molecular Formula
C49H36N6O23S6
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C=C5S(=O)(=O)O)S(=O)(=O)O)C(=O)NC6=CC=C(C=C6)C(=O)NC7=C8C(=CC(=C7)S(=O)(=O)O)C=C(C=C8S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C49H36N6O23S6/c56-45(54-39-21-35(79(61,62)63)17-29-19-37(81(67,68)69)23-41(43(29)39)83(73,74)75)25-7-11-31(12-8-25)50-47(58)27-3-1-5-33(15-27)52-49(60)53-34-6-2-4-28(16-34)48(59)51-32-13-9-26(10-14-32)46(57)55-40-22-36(80(64,65)66)18-30-20-38(82(70,71)72)24-42(44(30)40)84(76,77)78/h1-24H,(H,50,58)(H,51,59)(H,54,56)(H,55,57)(H2,52,53,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKey
RJOJSYXAENWNAO-UHFFFAOYSA-N
Compound name
8-[[4-[[3-[[3-[[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1268.0156 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1269.0229 307.4
[M+Na]+ 1291.0048 321.5
[M-H]- 1267.0083 318.3
[M+NH4]+ 1286.0494 315.8
[M+K]+ 1306.9788 307.7
[M+H-H2O]+ 1251.0129 295.5
[M+HCOO]- 1313.0138 315.5
[M+CH3COO]- 1327.0295 316.7
[M+Na-2H]- 1288.9903 333.2
[M]+ 1268.0151 351.5
[M]- 1268.0161 351.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.