CID 177841589

Dtxsid501358922

Structural Information

Molecular Formula
C42H44N12O24S6
SMILES
CC(CN(CC(C)O)C1=NC(=NC(=N1)NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)N[C@@H](CC(=O)O)C(=O)O)NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C42H44N12O24S6/c1-20(55)18-54(19-21(2)56)42-52-38(50-41(53-42)46-29-16-27(80(64,65)66)10-12-32(29)82(70,71)72)44-25-8-6-23(34(14-25)84(76,77)78)4-3-22-5-7-24(13-33(22)83(73,74)75)43-37-48-39(51-40(49-37)47-30(36(59)60)17-35(57)58)45-28-15-26(79(61,62)63)9-11-31(28)81(67,68)69/h3-16,20-21,30,55-56H,17-19H2,1-2H3,(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,44,46,50,52,53)(H3,43,45,47,48,49,51)/t20?,21?,30-/m0/s1
InChIKey
GBIXBBDMEVIENK-JJEALCEASA-N
Compound name
(2S)-2-[[4-[4-[2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1292.0916 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1293.0989 298.9
[M+Na]+ 1315.0808 310.0
[M-H]- 1291.0843 303.4
[M+NH4]+ 1310.1254 304.0
[M+K]+ 1331.0548 293.2
[M+H-H2O]+ 1275.0889 285.9
[M+HCOO]- 1337.0898 303.7
[M+CH3COO]- 1351.1055 305.0
[M+Na-2H]- 1313.0663 317.3
[M]+ 1292.0911 332.1
[M]- 1292.0921 332.1
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.