CID 154699961

Ns00117679

Structural Information

Molecular Formula
C21H34O8
SMILES
C[C@]12CC[C@@H]3C[C@H]1[C@H](CC[C@]2(C3(C)C)O)COC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H34O8/c1-19(2)11-5-6-20(3)12(8-11)10(4-7-21(19,20)27)9-28-18-15(24)13(22)14(23)16(29-18)17(25)26/h10-16,18,22-24,27H,4-9H2,1-3H3,(H,25,26)/t10-,11-,12+,13+,14+,15-,16+,18?,20+,21-/m1/s1
InChIKey
SOAWPLUCMRWYQW-WFOPRKHUSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1R,3S,4S,7R,8S)-7-hydroxy-8,11,11-trimethyl-4-tricyclo[5.3.1.03,8]undecanyl]methoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.22537 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.23265 190.8
[M+Na]+ 437.21459 195.5
[M+NH4]+ 432.25919 200.4
[M+K]+ 453.18853 187.9
[M-H]- 413.21809 188.2
[M+Na-2H]- 435.20004 186.4
[M]+ 414.22482 190.7
[M]- 414.22592 190.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.