CID 164621904

Chembl4869335

Structural Information

Molecular Formula
C28H32O8
SMILES
C/C(=C\1/C(=O)C[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H]4[C@H](O4)[C@@]5([C@@]3(C(=O)C=CC5)C)O)C)/[C@H]6C[C@]7([C@](O7)(C(=O)O6)C)C
InChI
InChI=1S/C28H32O8/c1-12(16-11-24(2)27(5,36-24)23(32)34-16)20-15(29)9-13-19-14(10-18(31)25(13,20)3)26(4)17(30)7-6-8-28(26,33)22-21(19)35-22/h6-7,13-14,16,19,21-22,33H,8-11H2,1-5H3/b20-12+/t13-,14-,16+,19-,21-,22-,24-,25+,26-,27+,28-/m0/s1
InChIKey
ZHKCPWIMFGFTGL-ZRKMWVMKSA-N
Compound name
(1S,2S,4S,5R,10R,11S,14S,15Z,18S)-15-[1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethylidene]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-ene-9,13,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

496.20972 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.21700 208.3
[M+Na]+ 519.19894 215.8
[M-H]- 495.20244 216.0
[M+NH4]+ 514.24354 215.0
[M+K]+ 535.17288 219.7
[M+H-H2O]+ 479.20698 206.0
[M+HCOO]- 541.20792 201.8
[M+CH3COO]- 555.22357 213.3
[M+Na-2H]- 517.18439 208.5
[M]+ 496.20917 215.8
[M]- 496.21027 215.8
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.