CID 388367

Nsc683261

Structural Information

Molecular Formula
C48H36N6O18S4
SMILES
C1=CC(=CC(=C1)C(=O)NC2=CC(=CC(=C2)C(=O)NC3=CC(=CC=C3)S(=O)(=O)O)C(=O)NC4=CC(=CC=C4)S(=O)(=O)O)C(=O)NC5=CC(=CC(=C5)C(=O)NC6=CC(=CC=C6)S(=O)(=O)O)C(=O)NC7=CC(=CC=C7)S(=O)(=O)O
InChI
InChI=1S/C48H36N6O18S4/c55-43(53-37-19-29(45(57)49-33-8-2-12-39(23-33)73(61,62)63)17-30(20-37)46(58)50-34-9-3-13-40(24-34)74(64,65)66)27-6-1-7-28(16-27)44(56)54-38-21-31(47(59)51-35-10-4-14-41(25-35)75(67,68)69)18-32(22-38)48(60)52-36-11-5-15-42(26-36)76(70,71)72/h1-26H,(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,55)(H,54,56)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)
InChIKey
KPYMOYIKBBDVQA-UHFFFAOYSA-N
Compound name
3-[[3-[[3-[[3,5-bis[(3-sulfophenyl)carbamoyl]phenyl]carbamoyl]benzoyl]amino]-5-[(3-sulfophenyl)carbamoyl]benzoyl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1112.0969 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1113.1042 303.4
[M+Na]+ 1135.0861 316.5
[M-H]- 1111.0896 314.2
[M+NH4]+ 1130.1307 311.7
[M+K]+ 1151.0601 302.4
[M+H-H2O]+ 1095.0942 285.5
[M+HCOO]- 1157.0951 311.5
[M+CH3COO]- 1171.1108 313.0
[M+Na-2H]- 1133.0716 333.1
[M]+ 1112.0964 353.1
[M]- 1112.0974 353.1
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.