CID 5468227

Nsc666378

Structural Information

Molecular Formula
C49H36N6O23S6
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)C(=O)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC(=O)NC5=CC(=C(C=C5)/C=C/C6=C(C=C(C=C6)NC(=O)C7=CC(=C8C(=C7O)N=CC=C8)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/C49H36N6O23S6/c56-45-35(23-41(83(73,74)75)33-3-1-17-50-43(33)45)47(58)52-29-13-9-25(37(19-29)79(61,62)63)5-7-27-11-15-31(21-39(27)81(67,68)69)54-49(60)55-32-16-12-28(40(22-32)82(70,71)72)8-6-26-10-14-30(20-38(26)80(64,65)66)53-48(59)36-24-42(84(76,77)78)34-4-2-18-51-44(34)46(36)57/h1-24,56-57H,(H,52,58)(H,53,59)(H2,54,55,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/b7-5+,8-6+
InChIKey
KRUYFDKZDBLDDU-KQQUZDAGSA-N
Compound name
8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1268.0156 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1269.0229 299.3
[M+Na]+ 1291.0048 314.6
[M-H]- 1267.0083 307.7
[M+NH4]+ 1286.0494 307.2
[M+K]+ 1306.9788 297.7
[M+H-H2O]+ 1251.0129 288.4
[M+HCOO]- 1313.0138 307.2
[M+CH3COO]- 1327.0295 308.6
[M+Na-2H]- 1288.9903 319.3
[M]+ 1268.0151 340.3
[M]- 1268.0161 340.3
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.