CID 118987265

Tetronolide

Structural Information

Molecular Formula
C32H40O8
SMILES
C[C@H]1C[C@@H]([C@@H]([C@@H]2[C@@H]1[C@]\3([C@@H](C=C2)/C(=C/C[C@H](/C(=C/[C@@H]4[C@H](C=C(C[C@@]45C(=O)/C(=C3\O)/C(=O)O5)C=O)O)/C)O)/C)C)O)C
InChI
InChI=1S/C32H40O8/c1-15-6-9-23(34)16(2)11-22-24(35)12-19(14-33)13-32(22)29(38)25(30(39)40-32)28(37)31(5)21(15)8-7-20-26(31)17(3)10-18(4)27(20)36/h6-8,11-12,14,17-18,20-24,26-27,34-37H,9-10,13H2,1-5H3/b15-6+,16-11+,28-25+/t17-,18-,20-,21-,22+,23+,24-,26+,27-,31+,32-/m0/s1
InChIKey
LVBAODMGKHVXMS-RPHDKIJVSA-N
Compound name
(1S,5S,6R,7E,9R,11E,13S,16S,17S,18S,20S,21R,22S,23E)-5,9,17,23-tetrahydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,23-pentaene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

552.27234 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.27962 226.8
[M+Na]+ 575.26156 235.4
[M+NH4]+ 570.30616 233.1
[M+K]+ 591.23550 229.0
[M-H]- 551.26506 228.2
[M+Na-2H]- 573.24701 223.7
[M]+ 552.27179 228.2
[M]- 552.27289 228.2
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.