CID 11686063

Cyclotetraglucose

Structural Information

Molecular Formula
C24H40O20
SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]([C@@H]3O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H]5[C@@H]([C@H](O[C@@H]([C@@H]5O)O1)CO)O)O)O)O)CO)O)O)O)O
InChI
InChI=1S/C24H40O20/c25-1-5-11(29)19-17(35)21(39-5)37-3-7-9(27)14(32)16(34)24(42-7)44-20-12(30)6(2-26)40-22(18(20)36)38-4-8-10(28)13(31)15(33)23(41-8)43-19/h5-36H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20+,21+,22+,23-,24-/m1/s1
InChIKey
NIFXVRWMHZPIFE-KCLHJWPFSA-N
Compound name
(1R,3S,4R,5R,7S,10R,11S,12S,13R,14R,16S,17R,18R,20S,23R,24S,25S,26R,28R,30R)-5,18-bis(hydroxymethyl)-2,6,8,15,19,21,27,29-octaoxapentacyclo[21.3.1.13,7.110,14.116,20]triacontane-4,11,12,13,17,24,25,26,28,30-decol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

49
Patents

648.2113 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.21858 240.3
[M+Na]+ 671.20052 239.5
[M+NH4]+ 666.24512 239.1
[M+K]+ 687.17446 250.0
[M-H]- 647.20402 233.0
[M+Na-2H]- 669.18597 257.1
[M]+ 648.21075 237.3
[M]- 648.21185 237.3
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