CID 122017

Zk 91587

Structural Information

Molecular Formula
C25H32O5
SMILES
C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3[C@@H]5C[C@@H]5[C@@]46CCC(=O)O6)C)C(=O)OC
InChI
InChI=1S/C25H32O5/c1-23-7-4-14(26)10-13(23)11-16(22(28)29-3)20-17(23)5-8-24(2)21(20)15-12-18(15)25(24)9-6-19(27)30-25/h10,15-18,20-21H,4-9,11-12H2,1-3H3/t15-,16-,17+,18+,20-,21+,23+,24+,25+/m1/s1
InChIKey
YDIQJONNFLVNGD-FPMRONRSSA-N
Compound name
methyl (1'R,2S,2'S,3'S,5'S,7'S,10'S,11'R,18'R)-7',11'-dimethyl-5,14'-dioxospiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-18'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

18
Patents

412.22498 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.23226 199.5
[M+Na]+ 435.21420 207.6
[M-H]- 411.21770 207.4
[M+NH4]+ 430.25880 216.9
[M+K]+ 451.18814 203.3
[M+H-H2O]+ 395.22224 195.4
[M+HCOO]- 457.22318 203.9
[M+CH3COO]- 471.23883 207.6
[M+Na-2H]- 433.19965 197.3
[M]+ 412.22443 200.3
[M]- 412.22553 200.3
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