CID 354398

Annonacin

Structural Information

Molecular Formula
C35H64O7
SMILES
CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O
InChI
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1
InChIKey
XNODZYPOIPVPRF-CGWDHHCXSA-N
Compound name
(2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

63
References

484
Patents

596.4652 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.47248 257.8
[M+Na]+ 619.45442 257.2
[M+NH4]+ 614.49902 244.4
[M+K]+ 635.42836 257.5
[M-H]- 595.45792 256.5
[M+Na-2H]- 617.43987 249.4
[M]+ 596.46465 256.4
[M]- 596.46575 256.4
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