CID 134816439

Xylomolin b1

Structural Information

Molecular Formula
C31H36O11
SMILES
CC(=O)O[C@@H]1[C@@]2(CC3=C(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)OC(=O)C)C)O
InChI
InChI=1S/C31H36O11/c1-15(32)40-22(25(35)38-7)23-28(3,4)27(41-16(2)33)31(37)13-18-19(30(23,6)26(31)36)8-10-29(5)20(18)12-21(34)42-24(29)17-9-11-39-14-17/h9,11-12,14,22-24,27,37H,8,10,13H2,1-7H3/t22?,23-,24-,27-,29+,30+,31-/m0/s1
InChIKey
GQHMLHBJRSIEOV-USQLMONUSA-N
Compound name
methyl 2-acetyloxy-2-[(1S,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-2(11),9-dien-16-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.22577 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.23305 224.2
[M+Na]+ 607.21499 229.5
[M-H]- 583.21849 230.0
[M+NH4]+ 602.25959 236.6
[M+K]+ 623.18893 232.5
[M+H-H2O]+ 567.22303 219.4
[M+HCOO]- 629.22397 226.3
[M+CH3COO]- 643.23962 259.0
[M+Na-2H]- 605.20044 225.0
[M]+ 584.22522 232.6
[M]- 584.22632 232.6
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.