CID 10043230

Hemistepsin

Structural Information

Molecular Formula
C19H22O6
SMILES
C=C1C[C@H]2[C@H]([C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C(=C)CO)C(=C)C(=O)O2
InChI
InChI=1S/C19H22O6/c1-8-5-14-16(11(4)19(23)24-14)17(25-18(22)9(2)7-20)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1
InChIKey
IPZJSGMDGJTDNK-NQLMQOPMSA-N
Compound name
[(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

346.14163 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.14891 180.4
[M+Na]+ 369.13085 184.2
[M+NH4]+ 364.17545 183.8
[M+K]+ 385.10479 186.4
[M-H]- 345.13435 178.5
[M+Na-2H]- 367.11630 174.8
[M]+ 346.14108 179.7
[M]- 346.14218 179.7
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.