CID 171121100

[(1r,2s,3r,5r,8s,9r,10s,11r,15s)-3-acetyloxy-5,9,10-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate

Structural Information

Molecular Formula
C24H32O9
SMILES
CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@@]([C@H]2O)([C@]45[C@H]3[C@@H](C[C@](C4)(C(=C)C5=O)O)OC(=O)C)O)(C)C
InChI
InChI=1S/C24H32O9/c1-11-18(27)23-9-21(11,29)8-14(32-12(2)25)16(23)22-10-31-24(23,30)19(28)17(22)20(4,5)7-6-15(22)33-13(3)26/h14-17,19,28-30H,1,6-10H2,2-5H3/t14-,15+,16+,17-,19+,21+,22+,23+,24+/m1/s1
InChIKey
GEVISCTYPQZBRX-NDKARBPASA-N
Compound name
[(1R,2S,3R,5R,8S,9R,10S,11R,15S)-3-acetyloxy-5,9,10-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.20462 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.21190 197.5
[M+Na]+ 487.19384 201.7
[M-H]- 463.19734 194.3
[M+NH4]+ 482.23844 218.7
[M+K]+ 503.16778 199.8
[M+H-H2O]+ 447.20188 192.2
[M+HCOO]- 509.20282 192.0
[M+CH3COO]- 523.21847 235.7
[M+Na-2H]- 485.17929 202.8
[M]+ 464.20407 201.3
[M]- 464.20517 201.3
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.