CID 134025

Sergeolide

Structural Information

Molecular Formula
C25H28O11
SMILES
C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C6C1=CC(=O)O6)C)O)O)C(=O)OC
InChI
InChI=1S/C25H28O11/c1-9-11-5-15(27)35-13(11)7-23(3)12(9)6-14-24-8-33-25(22(31)32-4,20(29)16(28)18(23)24)19(24)17(21(30)36-14)34-10(2)26/h5,7,9,12,14,16-20,28-29H,6,8H2,1-4H3/t9-,12+,14-,16-,17-,18-,19-,20+,23+,24-,25+/m1/s1
InChIKey
ZZKFDOQILIXHHH-OKNMSMBGSA-N
Compound name
methyl (1S,2R,3R,4S,5S,8R,9S,10R,13R,15S,16S)-10-acetyloxy-3,4-dihydroxy-1,16-dimethyl-11,19-dioxo-6,12,20-trioxahexacyclo[13.7.0.02,8.05,9.08,13.017,21]docosa-17,21-diene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

504.16315 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.17043 207.1
[M+Na]+ 527.15237 212.2
[M+NH4]+ 522.19697 215.0
[M+K]+ 543.12631 210.1
[M-H]- 503.15587 208.1
[M+Na-2H]- 525.13782 202.0
[M]+ 504.16260 208.1
[M]- 504.16370 208.1
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

patents stripe