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 178.1
[M+Na]+ 369.13085 182.9
[M-H]- 345.13435 182.6
[M+NH4]+ 364.17545 193.6
[M+K]+ 385.10479 182.1
[M+H-H2O]+ 329.13889 176.2
[M+HCOO]- 391.13983 188.9
[M+CH3COO]- 405.15548 212.1
[M+Na-2H]- 367.11630 172.0
[M]+ 346.14108 173.3
[M]- 346.14218 173.3
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

No patent data available for this compound.