CID 157009830

Cichorioside n

Structural Information

Molecular Formula
C22H34O8
SMILES
C[C@H]1[C@H]2[C@H](CC1=O)[C@H]([C@](C[C@@H]2O)(C)C=C)/C(=C/O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C
InChI
InChI=1S/C22H34O8/c1-5-22(4)7-14(25)16-11(3)13(24)6-12(16)17(22)10(2)9-29-21-20(28)19(27)18(26)15(8-23)30-21/h5,9,11-12,14-21,23,25-28H,1,6-8H2,2-4H3/b10-9+/t11-,12+,14+,15-,16+,17-,18-,19+,20-,21-,22-/m1/s1
InChIKey
PBKSUDBCJRZUBN-SNLBVQBNSA-N
Compound name
(3S,3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,3a,4,5,7,7a-hexahydro-1H-inden-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.22537 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.23265 199.7
[M+Na]+ 449.21459 204.1
[M+NH4]+ 444.25919 203.4
[M+K]+ 465.18853 202.9
[M-H]- 425.21809 198.5
[M+Na-2H]- 447.20004 195.1
[M]+ 426.22482 199.3
[M]- 426.22592 199.3
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.