CID 134815871

Xylomolin f

Structural Information

Molecular Formula
C33H42O13
SMILES
CC(C)C(=O)O[C@H]1[C@@]23[C@H](CC[C@@]4(C2=CC(=O)O[C@H]4C5=COC=C5)C)[C@@]6([C@H](C([C@@H]([C@]1([C@@]6(O3)O)O)OC(=O)C)(C)C)C(C(=O)OC)O)C
InChI
InChI=1S/C33H42O13/c1-15(2)24(37)45-27-31-18(9-11-29(6)19(31)13-20(35)44-23(29)17-10-12-42-14-17)30(7)22(21(36)25(38)41-8)28(4,5)26(43-16(3)34)32(27,39)33(30,40)46-31/h10,12-15,18,21-23,26-27,36,39-40H,9,11H2,1-8H3/t18-,21?,22+,23+,26+,27+,29-,30-,31-,32+,33-/m1/s1
InChIKey
FDVUIQBUONGAIF-IHONAGCYSA-N
Compound name
[(1R,6R,7R,10R,11S,12S,14S,15S,16R,18R)-14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-12-(1-hydroxy-2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-18-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.2625 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.26978 230.4
[M+Na]+ 669.25172 232.6
[M-H]- 645.25522 234.1
[M+NH4]+ 664.29632 233.2
[M+K]+ 685.22566 232.0
[M+H-H2O]+ 629.25976 223.2
[M+HCOO]- 691.26070 235.2
[M+CH3COO]- 705.27635 239.1
[M+Na-2H]- 667.23717 245.1
[M]+ 646.26195 241.4
[M]- 646.26305 241.4
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.