CID 134816597

Xylomolin j2

Structural Information

Molecular Formula
C32H38O10
SMILES
CCC(C)C(=O)O[C@@H]1C(=O)/C=C/2\[C@H](CC[C@@]3(C2=CC(=O)O[C@H]3C4=COC=C4)C)[C@@]5([C@H]([C@]1(CC5=O)C)[C@H](C(=O)OC)O)C
InChI
InChI=1S/C32H38O10/c1-7-16(2)28(37)42-27-21(33)12-18-19(32(5)22(34)14-31(27,4)25(32)24(36)29(38)39-6)8-10-30(3)20(18)13-23(35)41-26(30)17-9-11-40-15-17/h9,11-13,15-16,19,24-27,36H,7-8,10,14H2,1-6H3/b18-12+/t16?,19-,24+,25-,26-,27+,30+,31+,32-/m0/s1
InChIKey
GCNMYNYSRFYLNF-AWAKKALCSA-N
Compound name
[(1R,2S,5R,6R,11E,14S,15R,18S)-6-(furan-3-yl)-18-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15-trimethyl-8,13,17-trioxo-7-oxatetracyclo[13.2.1.02,11.05,10]octadeca-9,11-dien-14-yl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.2465 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.25378 239.0
[M+Na]+ 605.23572 242.1
[M-H]- 581.23922 241.5
[M+NH4]+ 600.28032 244.0
[M+K]+ 621.20966 242.2
[M+H-H2O]+ 565.24376 235.3
[M+HCOO]- 627.24470 238.9
[M+CH3COO]- 641.26035 254.9
[M+Na-2H]- 603.22117 230.1
[M]+ 582.24595 240.6
[M]- 582.24705 240.6
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.