CID 166245

72152-65-9

Structural Information

Molecular Formula
C42H29N9O18S6
SMILES
CC1=CC2=C(C=C1)N=C(S2)C3=C(C=C(C=C3)N=NC4=CC(=C(C=C4O)O)N=NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C(=C6O)N=NC7=CC(=C(C=C7)N=NC8=CC=C(C=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H29N9O18S6/c1-20-2-10-28-35(12-20)70-42(43-28)27-9-5-23(15-36(27)73(61,62)63)45-48-30-18-31(34(53)19-33(30)52)49-50-32-17-26(72(58,59)60)13-21-14-38(75(67,68)69)40(41(54)39(21)32)51-46-24-6-11-29(37(16-24)74(64,65)66)47-44-22-3-7-25(8-4-22)71(55,56)57/h2-19,52-54H,1H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)
InChIKey
DAMDTRXLFYHSRN-UHFFFAOYSA-N
Compound name
5-[[2,4-dihydroxy-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-3-[[3-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1138.9955 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1140.0028 309.0
[M+Na]+ 1161.9847 325.6
[M-H]- 1137.9882 316.9
[M+NH4]+ 1157.0293 317.7
[M+K]+ 1177.9587 313.2
[M+H-H2O]+ 1121.9928 299.1
[M+HCOO]- 1183.9937 317.3
[M+CH3COO]- 1198.0094 318.4
[M+Na-2H]- 1159.9702 330.0
[M]+ 1138.9950 355.2
[M]- 1138.9960 355.2
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.