CID 137286739

Ec 696-145-8

Structural Information

Molecular Formula
C44H42N8O20S8
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)CCCS(=O)(=O)O)C3=NC4=NC(=NC5=C6C=CC=C(C6=C(N5)N=C7C8=C(C(=CC=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(54,17-5-21-77(61,62)63)29-13-1-9-25-33(29)41-45-37(25)49-42-34-26(10-2-14-30(34)74(55,56)18-6-22-78(64,65)66)39(46-42)51-44-36-28(12-4-16-32(36)76(59,60)20-8-24-80(70,71)72)40(48-44)52-43-35-27(38(47-43)50-41)11-3-15-31(35)75(57,58)19-7-23-79(67,68)69/h1-4,9-16H,5-8,17-24H2,(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
QOTQVMDIITUIPW-UHFFFAOYSA-N
Compound name
3-[[14,23,32-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]sulfonyl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
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 303.4
[M+Na]+ 1281.0173 312.1
[M+NH4]+ 1276.0619 307.8
[M+K]+ 1296.9913 309.9
[M-H]- 1257.0208 306.0
[M+Na-2H]- 1279.0028 313.7
[M]+ 1258.0276 307.1
[M]- 1258.0286 307.1
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.