CID 439354

Chebi:229909

Structural Information

Molecular Formula
C24H40O20
SMILES
C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H](O2)[C@@H]([C@H]5O)O)CO)CO)CO)O)O)O
InChI
InChI=1S/C24H40O20/c25-1-5-17-9(29)13(33)21(37-5)42-18-6(2-26)39-23(15(35)11(18)31)44-20-8(4-28)40-24(16(36)12(20)32)43-19-7(3-27)38-22(41-17)14(34)10(19)30/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
CKMNPXWFAZLBNK-OGPYAYRASA-N
Compound name
(1S,5R,6S,8R,10R,11S,13R,15R,16S,20R,21R,22R,23R,24R,25R,26R,27R,28R)-5,10,15,20-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane-21,22,23,24,25,26,27,28-octol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

648.2113 Da
Monoisotopic Mass

-8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.21858 257.5
[M+Na]+ 671.20052 269.7
[M-H]- 647.20402 253.4
[M+NH4]+ 666.24512 259.5
[M+K]+ 687.17446 247.6
[M+H-H2O]+ 631.20856 253.8
[M+HCOO]- 693.20950 260.9
[M+CH3COO]- 707.22515 263.3
[M+Na-2H]- 669.18597 267.9
[M]+ 648.21075 260.5
[M]- 648.21185 260.5
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.