CID 138756685

Dtxsid001340396

Structural Information

Molecular Formula
C42H24N2O24S6
SMILES
C1=CC=C2C(=C1)C(=C3C=CC4=C(C3=C2OS(=O)(=O)O)NC5=C4C=CC6=C5C(=C7C=CC8=C(C7=C6OS(=O)(=O)O)C9=C(N8)C1=C(C2=CC=CC=C2C(=C1C=C9)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C42H24N2O24S6/c45-69(46,47)63-37-19-5-1-3-7-21(19)39(65-71(51,52)53)31-25(37)12-9-17-18-10-13-27-33(35(18)44-34(17)31)42(68-74(60,61)62)24-15-16-28-29(30(24)41(27)67-73(57,58)59)23-11-14-26-32(36(23)43-28)40(66-72(54,55)56)22-8-4-2-6-20(22)38(26)64-70(48,49)50/h1-16,43-44H,(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
BMXBDUDENSCZCY-UHFFFAOYSA-N
Compound name
(2,9,16,24,30-pentasulfooxy-19,27-diazaundecacyclo[23.19.0.03,23.04,20.05,18.08,17.010,15.026,42.028,41.029,38.031,36]tetratetraconta-1(25),2,4(20),5(18),6,8,10,12,14,16,21,23,26(42),28(41),29,31,33,35,37,39,43-henicosaen-37-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1131.9043 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1132.9116 292.5
[M+Na]+ 1154.8935 309.8
[M-H]- 1130.8970 298.4
[M+NH4]+ 1149.9381 300.5
[M+K]+ 1170.8675 297.0
[M+H-H2O]+ 1114.9016 287.9
[M+HCOO]- 1176.9025 300.8
[M+CH3COO]- 1190.9182 302.4
[M+Na-2H]- 1152.8790 294.4
[M]+ 1131.9038 328.4
[M]- 1131.9048 328.4
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.