CID 71594852

[(3ar,4s,5s,6e,10z,11ar)-5-acetoxy-10-(acetoxymethyl)-6-formyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydro-1h-cyclopenta[10]annulen-4-yl] 2-methylbutanoate

Structural Information

Molecular Formula
C25H32O8
SMILES
CCC(C)C(=O)O[C@H]1[C@@H]2[C@H](CC(=O)C2=C)/C=C(/CC/C=C(\[C@@H]1OC(=O)C)/C=O)\COC(=O)C
InChI
InChI=1S/C25H32O8/c1-6-14(2)25(30)33-24-22-15(3)21(29)11-20(22)10-18(13-31-16(4)27)8-7-9-19(12-26)23(24)32-17(5)28/h9-10,12,14,20,22-24H,3,6-8,11,13H2,1-2,4-5H3/b18-10-,19-9-/t14?,20-,22-,23-,24-/m0/s1
InChIKey
DTTKREGPZCFTRU-FORBVWGZSA-N
Compound name
[(3aR,4S,5S,6E,10Z,11aR)-5-acetyloxy-10-(acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydro-1H-cyclopenta[10]annulen-4-yl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.20972 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.21700 201.3
[M+Na]+ 483.19894 205.5
[M-H]- 459.20244 202.5
[M+NH4]+ 478.24354 210.2
[M+K]+ 499.17288 204.7
[M+H-H2O]+ 443.20698 199.2
[M+HCOO]- 505.20792 215.0
[M+CH3COO]- 519.22357 232.5
[M+Na-2H]- 481.18439 192.5
[M]+ 460.20917 204.8
[M]- 460.21027 204.8
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.