CID 134816395

Xylomolin a3

Structural Information

Molecular Formula
C32H42O11
SMILES
CCC(C)C(=O)O[C@@H]1[C@@]2([C@H](C3=C4CC(=O)O[C@H]([C@@]4(CC[C@@H]3[C@@](C2=O)([C@H](C1(C)C)C(C(=O)OC)O)C)C)C5=COC=C5)O)O
InChI
InChI=1S/C32H42O11/c1-8-15(2)25(36)43-28-29(3,4)22(21(34)26(37)40-7)31(6)17-9-11-30(5)18(20(17)23(35)32(28,39)27(31)38)13-19(33)42-24(30)16-10-12-41-14-16/h10,12,14-15,17,21-24,28,34-35,39H,8-9,11,13H2,1-7H3/t15?,17-,21?,22-,23-,24-,28-,30+,31+,32-/m0/s1
InChIKey
GHPVDOBAJQJRFM-HQLNIYRTSA-N
Compound name
[(1R,2S,5R,6R,12S,13R,14S,16S)-6-(furan-3-yl)-12,13-dihydroxy-16-(1-hydroxy-2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.2727 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.27998 231.7
[M+Na]+ 625.26192 235.3
[M-H]- 601.26542 234.3
[M+NH4]+ 620.30652 242.3
[M+K]+ 641.23586 237.7
[M+H-H2O]+ 585.26996 228.2
[M+HCOO]- 647.27090 228.7
[M+CH3COO]- 661.28655 261.5
[M+Na-2H]- 623.24737 230.2
[M]+ 602.27215 237.1
[M]- 602.27325 237.1
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.