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

literature stripe

Patent stripe

patents stripe