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 229.3
[M+Na]+ 593.22048 225.0
[M-H]- 569.22398 221.8
[M+NH4]+ 588.26508 226.4
[M+K]+ 609.19442 221.4
[M+H-H2O]+ 553.22852 217.9
[M+HCOO]- 615.22946 228.5
[M+CH3COO]- 629.24511 251.6
[M+Na-2H]- 591.20593 241.4
[M]+ 570.23071 225.8
[M]- 570.23181 225.8
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.