CID 91820511

Anditomin

Structural Information

Molecular Formula
C25H30O5
SMILES
C[C@]12C[C@@H]3C(=O)OC[C@]34C(=C)C(C1=O)[C@@H]5[C@@]4(C2)CC[C@@H]6[C@@]5(C=CC(=O)OC6(C)C)C
InChI
InChI=1S/C25H30O5/c1-13-17-18-23(5)8-7-16(26)30-21(2,3)15(23)6-9-24(18)11-22(4,19(17)27)10-14-20(28)29-12-25(13,14)24/h7-8,14-15,17-18H,1,6,9-12H2,2-5H3/t14-,15+,17?,18+,22-,23+,24+,25+/m1/s1
InChIKey
HWLYZRWDCDSFFO-VIJQBOBYSA-N
Compound name
(2S,3R,9R,12S,14R,16S,20S)-3,8,8,14-tetramethyl-21-methylidene-7,18-dioxahexacyclo[12.7.1.02,12.03,9.012,20.016,20]docos-4-ene-6,17,22-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

410.20932 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.21660 186.8
[M+Na]+ 433.19854 192.6
[M+NH4]+ 428.24314 200.0
[M+K]+ 449.17248 184.2
[M-H]- 409.20204 189.1
[M+Na-2H]- 431.18399 187.6
[M]+ 410.20877 188.9
[M]- 410.20987 188.9
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.