CID 161434

Dtxsid901340450

Structural Information

Molecular Formula
C42H22N2O24S6
SMILES
C1=CC=C2C(=C1)C(=C3C=CC4=C5C6=C7C=CC8=C(C9=CC=CC=C9C(=C8C7=NC6=C1C(=C5N=C4C3=C2OS(=O)(=O)O)C(=C2C=CC=CC2=C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C42H22N2O24S6/c45-69(46,47)63-37-17-7-1-3-9-19(17)39(65-71(51,52)53)29-25(37)15-13-23-27-28-24-14-16-26-30(40(66-72(54,55)56)20-10-4-2-8-18(20)38(26)64-70(48,49)50)34(24)44-36(28)32-31(35(27)43-33(23)29)41(67-73(57,58)59)21-11-5-6-12-22(21)42(32)68-74(60,61)62/h1-16H,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
ARNBPTRNWWUITP-UHFFFAOYSA-N
Compound name
(7,14,27,33,40-pentasulfooxy-17,30-diazaundecacyclo[27.15.0.02,18.03,16.06,15.08,13.019,28.021,26.031,44.032,41.034,39]tetratetraconta-1(44),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42-docosaen-20-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

1129.8887 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1130.8960 288.5
[M+Na]+ 1152.8779 306.1
[M-H]- 1128.8814 294.8
[M+NH4]+ 1147.9225 296.7
[M+K]+ 1168.8519 292.5
[M+H-H2O]+ 1112.8860 284.1
[M+HCOO]- 1174.8869 297.2
[M+CH3COO]- 1188.9026 298.8
[M+Na-2H]- 1150.8634 290.5
[M]+ 1129.8882 325.3
[M]- 1129.8892 325.3
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.