CID 16197272

111150-01-7

Structural Information

Molecular Formula
C58H44N6O24S6
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC=C4)NC(=O)C5=CC=C(C=C5)C(=O)NC6=CC=CC(=C6)C(=O)NC7=C(C=CC(=C7)C(=O)NC8=C9C(=CC(=CC9=C(C=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C58H44N6O24S6/c1-29-9-11-35(57(69)61-43-17-19-47(91(77,78)79)41-25-39(89(71,72)73)27-49(51(41)43)93(83,84)85)23-45(29)63-55(67)33-5-3-7-37(21-33)59-53(65)31-13-15-32(16-14-31)54(66)60-38-8-4-6-34(22-38)56(68)64-46-24-36(12-10-30(46)2)58(70)62-44-18-20-48(92(80,81)82)42-26-40(90(74,75)76)28-50(52(42)44)94(86,87)88/h3-28H,1-2H3,(H,59,65)(H,60,66)(H,61,69)(H,62,70)(H,63,67)(H,64,68)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)
InChIKey
GFKNGSUXEFMQMX-UHFFFAOYSA-N
Compound name
8-[[4-methyl-3-[[3-[[4-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoyl]benzoyl]amino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1400.0731 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1401.0804 321.4
[M+Na]+ 1423.0623 336.1
[M-H]- 1399.0658 334.0
[M+NH4]+ 1418.1069 330.3
[M+K]+ 1439.0363 321.0
[M+H-H2O]+ 1383.0704 309.3
[M+HCOO]- 1445.0713 329.7
[M+CH3COO]- 1459.0870 330.4
[M+Na-2H]- 1421.0478 348.8
[M]+ 1400.0726 366.9
[M]- 1400.0736 366.9
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.