CID 102209951

[(1r,2r,3s,6s,7r,10s,15s,16s,18s,20s,22r)-10-hydroxy-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-en-22-yl] acetate

Structural Information

Molecular Formula
C29H44O6
SMILES
CC(=O)O[C@@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC[C@@]4([C@H]3[C@]1(O2)C)C)C)O)C(C)(C)O
InChI
InChI=1S/C29H44O6/c1-16(30)33-23-15-29(25(2,3)32)34-22-14-21-19-8-7-17-13-18(31)9-11-26(17,4)20(19)10-12-27(21,5)24(22)28(23,6)35-29/h7,18-24,31-32H,8-15H2,1-6H3/t18-,19+,20-,21-,22-,23+,24-,26-,27-,28-,29-/m0/s1
InChIKey
PYGYDHKOAZZNKD-HAYBHOPZSA-N
Compound name
[(1R,2R,3S,6S,7R,10S,15S,16S,18S,20S,22R)-10-hydroxy-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-en-22-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.31378 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.32106 217.6
[M+Na]+ 511.30300 221.6
[M-H]- 487.30650 219.2
[M+NH4]+ 506.34760 237.1
[M+K]+ 527.27694 218.0
[M+H-H2O]+ 471.31104 212.7
[M+HCOO]- 533.31198 213.0
[M+CH3COO]- 547.32763 222.4
[M+Na-2H]- 509.28845 217.6
[M]+ 488.31323 215.4
[M]- 488.31433 215.4
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.