CID 2724887

102088-39-1

Structural Information

Molecular Formula
C42H36O24S6
SMILES
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)S(=O)(=O)O)CC6=C(C(=CC(=C6)S(=O)(=O)O)CC7=C(C1=CC(=C7)S(=O)(=O)O)O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H36O24S6/c43-37-19-1-20-8-32(68(52,53)54)10-22(38(20)44)3-24-12-34(70(58,59)60)14-26(40(24)46)5-28-16-36(72(64,65)66)18-30(42(28)48)6-29-17-35(71(61,62)63)15-27(41(29)47)4-25-13-33(69(55,56)57)11-23(39(25)45)2-21(37)9-31(7-19)67(49,50)51/h7-18,43-48H,1-6H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)
InChIKey
BXOUPTJVBGEDIR-UHFFFAOYSA-N
Compound name
37,38,39,40,41,42-hexahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

52
Patents

1115.9921 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1116.9994 284.4
[M+Na]+ 1138.9813 292.2
[M+NH4]+ 1134.0259 288.8
[M+K]+ 1154.9553 293.3
[M-H]- 1114.9848 285.7
[M+Na-2H]- 1136.9668 306.5
[M]+ 1115.9916 287.7
[M]- 1115.9926 287.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe