CID 157009826

Cichorioside d

Structural Information

Molecular Formula
C27H38O13
SMILES
C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)COC4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)O)O)C
InChI
InChI=1S/C27H38O13/c1-9-4-5-13-10(2)25(35)40-24(13)17-12(6-14(28)16(9)17)7-36-27-23(34)21(32)19(30)15(39-27)8-37-26-22(33)20(31)18(29)11(3)38-26/h6,10-11,13,15,17-24,26-27,29-34H,4-5,7-8H2,1-3H3/t10-,11-,13-,15+,17-,18-,19+,20+,21-,22+,23+,24-,26+,27?/m0/s1
InChIKey
AIDJHLWRZXMPHP-RSKPTRBOSA-N
Compound name
(3S,3aS,9aS,9bS)-3,6-dimethyl-9-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.23126 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.23854 237.7
[M+Na]+ 593.22048 225.8
[M+NH4]+ 588.26508 237.5
[M+K]+ 609.19442 230.7
[M-H]- 569.22398 239.2
[M+Na-2H]- 591.20593 235.0
[M]+ 570.23071 237.6
[M]- 570.23181 237.6
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.