CID 165361464

Dtxsid501020585

Structural Information

Molecular Formula
C47H49N9O20S8
SMILES
CC(CNS(=O)(=O)CCCS(=O)(=O)C1=CC2=C(C=C1)C3=NC4=C5C=C(C=CC5=C(N4)N=C6C7=C(C=CC(=C7)S(=O)(=O)CCCS(=O)(=O)O)C(=N6)N=C8C9=C(C=CC(=C9)S(=O)(=O)CCCS(=O)(=O)O)C(=NC2=N3)N8)S(=O)(=O)CCCS(=O)(=O)O)O
InChI
InChI=1S/C47H49N9O20S8/c1-27(57)26-48-81(66,67)18-2-14-77(58,59)28-6-10-32-36(22-28)44-49-40(32)51-45-38-24-30(79(62,63)16-4-20-83(71,72)73)8-12-34(38)42(53-45)55-47-39-25-31(80(64,65)17-5-21-84(74,75)76)9-13-35(39)43(56-47)54-46-37-23-29(7-11-33(37)41(50-44)52-46)78(60,61)15-3-19-82(68,69)70/h6-13,22-25,27,48,57H,2-5,14-21,26H2,1H3,(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,49,50,51,52,53,54,55,56)
InChIKey
DTZIOKIYXMXKOB-UHFFFAOYSA-N
Compound name
3-[[15-[3-(2-hydroxypropylsulfamoyl)propylsulfonyl]-24,33-bis(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-6-yl]sulfonyl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1315.0859 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1316.0932 266.3
[M+Na]+ 1338.0751 283.0
[M-H]- 1314.0786 267.5
[M+NH4]+ 1333.1197 272.4
[M+K]+ 1354.0491 268.4
[M+H-H2O]+ 1298.0832 259.3
[M+HCOO]- 1360.0841 273.1
[M+CH3COO]- 1374.0998 274.8
[M+Na-2H]- 1336.0606 261.7
[M]+ 1315.0854 297.1
[M]- 1315.0864 297.1
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.