CID 71595004

[(5r,6s,8r,8as,9s)-8,9-diacetoxy-5,8a-dimethyl-1-methylene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3ah-azuleno[6,5-b]furan-6-yl] 2-methylpropanoate

Structural Information

Molecular Formula
C23H32O8
SMILES
C[C@@H]1CC2C([C@@H]([C@]3(C1[C@H](C[C@H]3OC(=O)C)OC(=O)C(C)C)C)OC(=O)C)C(=C)C(=O)O2
InChI
InChI=1S/C23H32O8/c1-10(2)21(26)31-16-9-17(28-13(5)24)23(7)19(16)11(3)8-15-18(12(4)22(27)30-15)20(23)29-14(6)25/h10-11,15-20H,4,8-9H2,1-3,5-7H3/t11-,15?,16+,17-,18?,19?,20+,23-/m1/s1
InChIKey
NDMSWUKPDPLPAZ-YAEZQIAGSA-N
Compound name
[(5R,6S,8R,8aS,9S)-8,9-diacetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.20972 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.21700 195.1
[M+Na]+ 459.19894 199.0
[M-H]- 435.20244 201.6
[M+NH4]+ 454.24354 210.2
[M+K]+ 475.17288 201.8
[M+H-H2O]+ 419.20698 193.7
[M+HCOO]- 481.20792 205.7
[M+CH3COO]- 495.22357 232.1
[M+Na-2H]- 457.18439 188.5
[M]+ 436.20917 197.5
[M]- 436.21027 197.5
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.