CID 134816073

Xylomolin c2

Structural Information

Molecular Formula
C32H40O9
SMILES
CCC(C)C(=O)O[C@@H]1[C@@]2(C=C3[C@H](CC[C@@]4(C3=CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C)O
InChI
InChI=1S/C32H40O9/c1-8-17(2)26(35)41-28-29(3,4)22(14-23(33)38-7)31(6)20-9-11-30(5)21(19(20)15-32(28,37)27(31)36)13-24(34)40-25(30)18-10-12-39-16-18/h10,12-13,15-17,20,22,25,28,37H,8-9,11,14H2,1-7H3/t17?,20-,22-,25-,28-,30+,31+,32-/m0/s1
InChIKey
NZOVUJNIVHSODI-MHRNCSRTSA-N
Compound name
[(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-14-yl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 227.2
[M+Na]+ 591.25642 232.8
[M-H]- 567.25992 232.9
[M+NH4]+ 586.30102 240.7
[M+K]+ 607.23036 233.4
[M+H-H2O]+ 551.26446 221.4
[M+HCOO]- 613.26540 229.5
[M+CH3COO]- 627.28105 257.1
[M+Na-2H]- 589.24187 226.8
[M]+ 568.26665 234.0
[M]- 568.26775 234.0
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.