CID 134816645

Xylomolin k2

Structural Information

Molecular Formula
C31H36O11
SMILES
CC(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/C31H36O11/c1-14(2)24(35)42-26-28(4)13-30(37)29(5,21(28)20(33)25(36)39-6)16-7-9-27(3)17(19(16)22(34)31(26,30)38)11-18(32)41-23(27)15-8-10-40-12-15/h8,10-12,14,20-21,23,26,33,37-38H,7,9,13H2,1-6H3/t20?,21-,23-,26-,27+,28-,29+,30+,31+/m0/s1
InChIKey
AIMRECCJSIIGIM-YEDPTYDZSA-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-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.22577 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.23305 224.1
[M+Na]+ 607.21499 229.9
[M-H]- 583.21849 228.5
[M+NH4]+ 602.25959 241.6
[M+K]+ 623.18893 230.3
[M+H-H2O]+ 567.22303 224.5
[M+HCOO]- 629.22397 224.1
[M+CH3COO]- 643.23962 254.3
[M+Na-2H]- 605.20044 240.1
[M]+ 584.22522 232.8
[M]- 584.22632 232.8
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.