CID 14262276

Swietenine

Structural Information

Molecular Formula
C32H40O9
SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@@H]2C=C3[C@H](CC[C@@]4([C@H]3CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)[C@H](C(=O)OC)O)C
InChI
InChI=1S/C32H40O9/c1-8-16(2)28(36)41-27-19-13-18-20(32(6,25(19)35)24(30(27,3)4)23(34)29(37)38-7)9-11-31(5)21(18)14-22(33)40-26(31)17-10-12-39-15-17/h8,10,12-13,15,19-21,23-24,26-27,34H,9,11,14H2,1-7H3/b16-8+/t19-,20+,21+,23-,24+,26+,27-,31-,32-/m1/s1
InChIKey
MMUSWMCGLGFCKL-FFFUMERZSA-N
Compound name
[(1R,2S,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

0
Patents

568.2672 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.27448 228.6
[M+Na]+ 591.25642 232.0
[M-H]- 567.25992 233.6
[M+NH4]+ 586.30102 239.8
[M+K]+ 607.23036 232.4
[M+H-H2O]+ 551.26446 223.4
[M+HCOO]- 613.26540 228.7
[M+CH3COO]- 627.28105 258.1
[M+Na-2H]- 589.24187 224.9
[M]+ 568.26665 232.1
[M]- 568.26775 232.1
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.