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

2
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

patents stripe