CID 9909502

Fr 111142

Structural Information

Molecular Formula
C22H34O7
SMILES
CC(C(/C=C/C(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@@H]1OC)[C@@]3([C@H](O3)CC=C(C)C)C)O)O
InChI
InChI=1S/C22H34O7/c1-13(2)6-8-17-21(4,29-17)20-19(26-5)16(10-11-22(20)12-27-22)28-18(25)9-7-15(24)14(3)23/h6-7,9,14-17,19-20,23-24H,8,10-12H2,1-5H3/b9-7+/t14?,15?,16-,17-,19-,20-,21+,22+/m1/s1
InChIKey
PBVLBMJXKARLBU-VWNABXHMSA-N
Compound name
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-4,5-dihydroxyhex-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

314
Patents

410.23044 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.23772 193.4
[M+Na]+ 433.21966 196.9
[M-H]- 409.22316 199.9
[M+NH4]+ 428.26426 194.6
[M+K]+ 449.19360 198.8
[M+H-H2O]+ 393.22770 190.5
[M+HCOO]- 455.22864 199.6
[M+CH3COO]- 469.24429 227.1
[M+Na-2H]- 431.20511 190.7
[M]+ 410.22989 201.6
[M]- 410.23099 201.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.