CID 134816440

Xylomolin c1

Structural Information

Molecular Formula
C29H34O10
SMILES
CC(=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)C(C(=O)OC)O)C)O
InChI
InChI=1S/C29H34O10/c1-14(30)38-25-26(2,3)21(20(32)23(33)36-6)28(5)17-7-9-27(4)18(16(17)12-29(25,35)24(28)34)11-19(31)39-22(27)15-8-10-37-13-15/h8,10-13,17,20-22,25,32,35H,7,9H2,1-6H3/t17-,20?,21-,22-,25-,27+,28+,29-/m0/s1
InChIKey
ZMDNNLWXVKSSLJ-QITASBRFSA-N
Compound name
methyl 2-[(1R,2S,5R,6R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,11-dien-16-yl]-2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.2152 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.22248 218.0
[M+Na]+ 565.20442 224.2
[M-H]- 541.20792 223.0
[M+NH4]+ 560.24902 231.8
[M+K]+ 581.17836 225.6
[M+H-H2O]+ 525.21246 213.1
[M+HCOO]- 587.21340 219.9
[M+CH3COO]- 601.22905 249.6
[M+Na-2H]- 563.18987 219.4
[M]+ 542.21465 224.1
[M]- 542.21575 224.1
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.