CID 157009898

19-monoacetyl cincassiol a

Structural Information

Molecular Formula
C21H30O8
SMILES
C[C@H]1CCC2([C@@]3(CC(=O)OC2([C@@H]1O)[C@@]4([C@]3(CC(=C4)C(C)COC(=O)C)O)O)C)O
InChI
InChI=1S/C21H30O8/c1-11-5-6-18(25)17(4)9-15(23)29-21(18,16(11)24)20(27)8-14(7-19(17,20)26)12(2)10-28-13(3)22/h8,11-12,16,24-27H,5-7,9-10H2,1-4H3/t11-,12?,16+,17-,18?,19+,20+,21?/m0/s1
InChIKey
ZXLMNZQAJGKQBN-HGNCCJQZSA-N
Compound name
2-[(2R,6R,7R,11S,12R)-2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl]propyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.19406 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.20134 184.9
[M+Na]+ 433.18328 188.1
[M+NH4]+ 428.22788 195.6
[M+K]+ 449.15722 182.3
[M-H]- 409.18678 182.7
[M+Na-2H]- 431.16873 186.8
[M]+ 410.19351 184.9
[M]- 410.19461 184.9
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.