CID 16131489

Mdl101848

Structural Information

Molecular Formula
C54H46N8O22S6
SMILES
CC1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)C3=C(C=C(C=C3)NC(=O)NC4=CC(=C(C=C4)C5=C(C=C(C=C5)NC(=O)NC6=CC(=C(C=C6)C7=C(C=C(C=C7)NC(=O)NC8=CC=C(C=C8)C)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C54H46N8O22S6/c1-29-3-7-31(8-4-29)55-51(63)57-33-11-17-39(45(23-33)85(67,68)69)41-19-13-35(25-47(41)87(73,74)75)59-53(65)61-37-15-21-43(49(27-37)89(79,80)81)44-22-16-38(28-50(44)90(82,83)84)62-54(66)60-36-14-20-42(48(26-36)88(76,77)78)40-18-12-34(24-46(40)86(70,71)72)58-52(64)56-32-9-5-30(2)6-10-32/h3-28H,1-2H3,(H2,55,57,63)(H2,56,58,64)(H2,59,61,65)(H2,60,62,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)
InChIKey
RBASUFVGAKZWLB-UHFFFAOYSA-N
Compound name
5-[(4-methylphenyl)carbamoylamino]-2-[4-[[4-[4-[[4-[4-[(4-methylphenyl)carbamoylamino]-2-sulfophenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1350.1051 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1351.1124 329.5
[M+Na]+ 1373.0943 344.1
[M-H]- 1349.0978 340.9
[M+NH4]+ 1368.1389 338.0
[M+K]+ 1389.0683 330.5
[M+H-H2O]+ 1333.1024 316.4
[M+HCOO]- 1395.1033 337.1
[M+CH3COO]- 1409.1190 337.6
[M+Na-2H]- 1371.0798 357.9
[M]+ 1350.1046 373.3
[M]- 1350.1056 373.3
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.