CID 57759256

Dtxsid301387119

Structural Information

Molecular Formula
C50H52N10O12S6
SMILES
CCC1=C(C(=C(C(=C1)C)S(=O)(=O)O)CC)NC2=C(C(=CC(=N2)N(C3=C(C=C(C(=C3CC)S(=O)(=O)O)C)CC)C4=NC5=C(S4)C=C(C=C5)S(=O)(=O)O)C)N=NC6=C(C(=NN6C7=NC8=C(S7)C=C(C=C8)S(=O)(=O)O)C(C)(C)C)C#N
InChI
InChI=1S/C50H52N10O12S6/c1-11-28-19-26(6)43(77(67,68)69)32(13-3)41(28)55-46-40(56-57-47-34(24-51)45(50(8,9)10)58-60(47)49-53-36-18-16-31(76(64,65)66)23-38(36)74-49)25(5)21-39(54-46)59(48-52-35-17-15-30(75(61,62)63)22-37(35)73-48)42-29(12-2)20-27(7)44(33(42)14-4)78(70,71)72/h15-23H,11-14H2,1-10H3,(H,54,55)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)
InChIKey
NJQZUFVTWAHZNX-UHFFFAOYSA-N
Compound name
2-[3-tert-butyl-4-cyano-5-[[2-(2,6-diethyl-4-methyl-3-sulfoanilino)-6-(2,6-diethyl-4-methyl-3-sulfo-N-(6-sulfo-1,3-benzothiazol-2-yl)anilino)-4-methyl-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

1176.209 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1177.2163 300.2
[M+Na]+ 1199.1982 318.0
[M-H]- 1175.2017 301.2
[M+NH4]+ 1194.2428 307.2
[M+K]+ 1215.1722 303.2
[M+H-H2O]+ 1159.2063 290.4
[M+HCOO]- 1221.2072 307.1
[M+CH3COO]- 1235.2229 308.3
[M+Na-2H]- 1197.1837 308.4
[M]+ 1176.2085 342.9
[M]- 1176.2095 342.9
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.