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 233.5
[M+Na]+ 575.26156 239.9
[M-H]- 551.26506 233.3
[M+NH4]+ 570.30616 242.1
[M+K]+ 591.23550 236.7
[M+H-H2O]+ 535.26960 231.8
[M+HCOO]- 597.27054 232.6
[M+CH3COO]- 611.28619 248.8
[M+Na-2H]- 573.24701 227.7
[M]+ 552.27179 231.1
[M]- 552.27289 231.1
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.