CID 6441139

Fr900109

Structural Information

Molecular Formula
C27H32O9
SMILES
C/C=C(\C)/[C@@H]1[C@@]2([C@H]3C=C[C@H]4C[C@H](CC[C@@H]4[C@]3(C(O1)(O2)[C@]5(C(=O)C(=C)OC5=O)OC(=O)C)C)C(=O)O)C
InChI
InChI=1S/C27H32O9/c1-7-13(2)21-25(6)19-11-9-16-12-17(22(30)31)8-10-18(16)24(19,5)27(35-21,36-25)26(34-15(4)28)20(29)14(3)33-23(26)32/h7,9,11,16-19,21H,3,8,10,12H2,1-2,4-6H3,(H,30,31)/b13-7+/t16-,17-,18-,19-,21+,24+,25-,26+,27?/m0/s1
InChIKey
LEYIVANMSUUCTR-DIHUVOILSA-N
Compound name
(2R,3S,6S,8R,11S,12S,13R)-1-[(3S)-3-acetyloxy-5-methylidene-2,4-dioxooxolan-3-yl]-13-[(E)-but-2-en-2-yl]-2,12-dimethyl-14,15-dioxatetracyclo[10.2.1.02,11.03,8]pentadec-9-ene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

500.20462 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.21190 206.8
[M+Na]+ 523.19384 209.9
[M+NH4]+ 518.23844 215.2
[M+K]+ 539.16778 207.7
[M-H]- 499.19734 207.5
[M+Na-2H]- 521.17929 204.1
[M]+ 500.20407 207.4
[M]- 500.20517 207.4
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

patents stripe