CID 134816598

Xylomolin k1

Structural Information

Molecular Formula
C32H38O11
SMILES
CCC(C)C(=O)O[C@H]1[C@]2(C[C@@]3([C@]1(C(=O)C4=C([C@@]3([C@H]2C(C(=O)OC)O)C)CC[C@@]5(C4=CC(=O)O[C@H]5C6=COC=C6)C)O)O)C
InChI
InChI=1S/C32H38O11/c1-7-15(2)25(36)43-27-29(4)14-31(38)30(5,22(29)21(34)26(37)40-6)17-8-10-28(3)18(20(17)23(35)32(27,31)39)12-19(33)42-24(28)16-9-11-41-13-16/h9,11-13,15,21-22,24,27,34,38-39H,7-8,10,14H2,1-6H3/t15?,21?,22-,24-,27-,28+,29-,30+,31+,32+/m0/s1
InChIKey
VFRMWHWVLHEPSH-LDPMIHGWSA-N
Compound name
[(1S,5R,6R,13R,14S,15S,17R,18S)-6-(furan-3-yl)-13,17-dihydroxy-18-(1-hydroxy-2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.2414 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.24868 228.1
[M+Na]+ 621.23062 233.4
[M-H]- 597.23412 232.2
[M+NH4]+ 616.27522 245.0
[M+K]+ 637.20456 233.7
[M+H-H2O]+ 581.23866 228.4
[M+HCOO]- 643.23960 227.7
[M+CH3COO]- 657.25525 256.9
[M+Na-2H]- 619.21607 242.7
[M]+ 598.24085 237.0
[M]- 598.24195 237.0
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.