CID 56936045

Vittatalactone

Structural Information

Molecular Formula
C16H30O2
SMILES
C[C@@H]1[C@H](OC1=O)[C@H](C)CC(C)CC(C)CC(C)C
InChI
InChI=1S/C16H30O2/c1-10(2)7-11(3)8-12(4)9-13(5)15-14(6)16(17)18-15/h10-15H,7-9H2,1-6H3/t11?,12?,13-,14-,15-/m1/s1
InChIKey
CFHHQGFWTMEJQN-CLACGNGHSA-N
Compound name
(3R,4R)-3-methyl-4-[(2R)-4,6,8-trimethylnonan-2-yl]oxetan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

30
Patents

254.22458 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.23186 169.4
[M+Na]+ 277.21380 171.8
[M-H]- 253.21730 172.6
[M+NH4]+ 272.25840 179.0
[M+K]+ 293.18774 175.1
[M+H-H2O]+ 237.22184 158.4
[M+HCOO]- 299.22278 183.9
[M+CH3COO]- 313.23843 206.8
[M+Na-2H]- 275.19925 165.4
[M]+ 254.22403 180.8
[M]- 254.22513 180.8
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