CID 644085

4-sulfocalix[8]arene

Structural Information

Molecular Formula
C56H48O32S8
SMILES
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=CC(=CC(=C5O)CC6=C(C(=CC(=C6)S(=O)(=O)O)CC7=C(C(=CC(=C7)S(=O)(=O)O)CC8=C(C(=CC(=C8)S(=O)(=O)O)CC9=C(C1=CC(=C9)S(=O)(=O)O)O)O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C56H48O32S8/c57-49-25-1-26-10-42(90(68,69)70)12-28(50(26)58)3-30-14-44(92(74,75)76)16-32(52(30)60)5-34-18-46(94(80,81)82)20-36(54(34)62)7-38-22-48(96(86,87)88)24-40(56(38)64)8-39-23-47(95(83,84)85)21-37(55(39)63)6-35-19-45(93(77,78)79)17-33(53(35)61)4-31-15-43(91(71,72)73)13-29(51(31)59)2-27(49)11-41(9-25)89(65,66)67/h9-24,57-64H,1-8H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)
InChIKey
KCEGJGDGMRAJEP-UHFFFAOYSA-N
Compound name
49,50,51,52,53,54,55,56-octahydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

53
Patents

1487.9894 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1488.9967 310.2
[M+Na]+ 1510.9786 316.7
[M+NH4]+ 1506.0232 314.1
[M+K]+ 1526.9526 316.9
[M-H]- 1486.9821 312.5
[M+Na-2H]- 1508.9641 327.7
[M]+ 1487.9889 313.6
[M]- 1487.9899 313.6
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