CID 134815873

Xylomolin a1

Structural Information

Molecular Formula
C33H42O11
SMILES
CC(C)C(=O)O[C@@H]1[C@@]2(CC3=C4CC(=O)O[C@H]([C@@]4(CC[C@@H]3[C@@](C2=O)([C@H](C1(C)C)[C@H](C(=O)OC)OC(=O)C)C)C)C5=COC=C5)O
InChI
InChI=1S/C33H42O11/c1-16(2)26(36)44-29-30(4,5)24(23(27(37)40-8)42-17(3)34)32(7)20-9-11-31(6)21(19(20)14-33(29,39)28(32)38)13-22(35)43-25(31)18-10-12-41-15-18/h10,12,15-16,20,23-25,29,39H,9,11,13-14H2,1-8H3/t20-,23+,24-,25-,29-,31+,32+,33-/m0/s1
InChIKey
CPQWPKWEHUVTDL-DZVMKYPWSA-N
Compound name
[(1R,2S,5R,6R,13R,14S,16S)-16-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.2727 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.27998 231.5
[M+Na]+ 637.26192 234.7
[M-H]- 613.26542 236.2
[M+NH4]+ 632.30652 242.5
[M+K]+ 653.23586 238.1
[M+H-H2O]+ 597.26996 227.5
[M+HCOO]- 659.27090 230.4
[M+CH3COO]- 673.28655 265.8
[M+Na-2H]- 635.24737 229.8
[M]+ 614.27215 238.5
[M]- 614.27325 238.5
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.