CID 451872

111129-54-5

Structural Information

Molecular Formula
C43H36N6O17S4
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C3=CC(=CC=C3)NC(=O)NC4=CC=CC(=C4)C(=O)NC5=C(C=CC(=C5)C(=O)NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C43H36N6O17S4/c1-23-9-11-27(41(52)48-35-21-31(67(55,56)57)13-15-37(35)69(61,62)63)19-33(23)46-39(50)25-5-3-7-29(17-25)44-43(54)45-30-8-4-6-26(18-30)40(51)47-34-20-28(12-10-24(34)2)42(53)49-36-22-32(68(58,59)60)14-16-38(36)70(64,65)66/h3-22H,1-2H3,(H,46,50)(H,47,51)(H,48,52)(H,49,53)(H2,44,45,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)
InChIKey
FAHIOKXKKQBEFT-UHFFFAOYSA-N
Compound name
2-[[3-[[3-[[3-[[5-[(2,5-disulfophenyl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1036.1019 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.1092 294.8
[M+Na]+ 1059.0911 307.8
[M-H]- 1035.0946 304.3
[M+NH4]+ 1054.1357 302.8
[M+K]+ 1075.0651 293.9
[M+H-H2O]+ 1019.0992 278.4
[M+HCOO]- 1081.1001 302.8
[M+CH3COO]- 1095.1158 304.6
[M+Na-2H]- 1057.0766 324.7
[M]+ 1036.1014 342.3
[M]- 1036.1024 342.3
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.