CID 11385595

Manoalide 25-acetate

Structural Information

Molecular Formula
C27H38O6
SMILES
CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2=CC[C@@H](OC2O)C3=CC(=O)OC3OC(=O)C)/C
InChI
InChI=1S/C27H38O6/c1-17(11-13-22-18(2)9-7-15-27(22,4)5)8-6-10-20-12-14-23(32-25(20)30)21-16-24(29)33-26(21)31-19(3)28/h8,12,16,23,25-26,30H,6-7,9-11,13-15H2,1-5H3/b17-8+/t23-,25?,26?/m1/s1
InChIKey
IBDCHSSSHBQBDQ-HOCAOTRVSA-N
Compound name
[3-[(2R)-6-hydroxy-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.26685 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.27413 213.6
[M+Na]+ 481.25607 216.7
[M-H]- 457.25957 222.1
[M+NH4]+ 476.30067 222.7
[M+K]+ 497.23001 215.1
[M+H-H2O]+ 441.26411 206.9
[M+HCOO]- 503.26505 224.8
[M+CH3COO]- 517.28070 234.3
[M+Na-2H]- 479.24152 206.8
[M]+ 458.26630 215.7
[M]- 458.26740 215.7
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.