CID 138394533

Dtxsid60893733

Structural Information

Molecular Formula
C44H42N8O20S8
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)CCCS(=O)(=O)O)C3=NC4=NC(=NC5=C6C=CC(=CC6=C(N5)N=C7C8=C(C=C(C=C8)S(=O)(=O)CCCS(=O)(=O)O)C(=N7)N=C2N3)S(=O)(=O)CCCS(=O)(=O)O)C9=C4C=CC=C9S(=O)(=O)CCCS(=O)(=O)O
InChI
InChI=1S/C44H42N8O20S8/c53-73(54,15-3-19-77(61,62)63)25-11-13-27-31(23-25)42-46-37(27)45-41-32-24-26(74(55,56)16-4-20-78(64,65)66)12-14-28(32)38(47-41)49-43-36-30(8-2-10-34(36)76(59,60)18-6-22-80(70,71)72)40(51-43)52-44-35-29(39(48-42)50-44)7-1-9-33(35)75(57,58)17-5-21-79(67,68)69/h1-2,7-14,23-24H,3-6,15-22H2,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,46,47,48,49,50,51,52)
InChIKey
PQSBSFJWSNLLOL-UHFFFAOYSA-N
Compound name
3-[[15,23,32-tris(3-sulfopropylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1258.0281 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1259.0354 259.1
[M+Na]+ 1281.0173 276.1
[M-H]- 1257.0208 260.0
[M+NH4]+ 1276.0619 265.1
[M+K]+ 1296.9913 261.0
[M+H-H2O]+ 1241.0254 252.4
[M+HCOO]- 1303.0263 266.0
[M+CH3COO]- 1317.0420 268.0
[M+Na-2H]- 1279.0028 252.5
[M]+ 1258.0276 288.2
[M]- 1258.0286 288.2
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.