CID 14162547

Melitensin

Structural Information

Molecular Formula
C15H22O4
SMILES
C[C@H]1[C@@H]2[C@H](C[C@@]([C@@H]([C@H]2OC1=O)C(=C)CO)(C)C=C)O
InChI
InChI=1S/C15H22O4/c1-5-15(4)6-10(17)11-9(3)14(18)19-13(11)12(15)8(2)7-16/h5,9-13,16-17H,1-2,6-7H2,3-4H3/t9-,10-,11+,12+,13-,15+/m0/s1
InChIKey
BJNRYKWHTCAVLA-JSXSYOHWSA-N
Compound name
(3S,3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

266.1518 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15908 160.3
[M+Na]+ 289.14102 167.6
[M-H]- 265.14452 162.5
[M+NH4]+ 284.18562 179.7
[M+K]+ 305.11496 164.5
[M+H-H2O]+ 249.14906 157.3
[M+HCOO]- 311.15000 173.9
[M+CH3COO]- 325.16565 195.8
[M+Na-2H]- 287.12647 159.6
[M]+ 266.15125 158.5
[M]- 266.15235 158.5
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.