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 200.0
[M+Na]+ 449.21459 203.7
[M-H]- 425.21809 200.5
[M+NH4]+ 444.25919 210.6
[M+K]+ 465.18853 200.5
[M+H-H2O]+ 409.22263 196.6
[M+HCOO]- 471.22357 204.0
[M+CH3COO]- 485.23922 222.9
[M+Na-2H]- 447.20004 192.8
[M]+ 426.22482 196.3
[M]- 426.22592 196.3
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.