CID 195004

Valilactone

Structural Information

Molecular Formula
C22H39NO5
SMILES
CCCCCC[C@H]1[C@@H](OC1=O)C[C@H](CCCCC)OC(=O)[C@H](C(C)C)NC=O
InChI
InChI=1S/C22H39NO5/c1-5-7-9-11-13-18-19(28-21(18)25)14-17(12-10-8-6-2)27-22(26)20(16(3)4)23-15-24/h15-20H,5-14H2,1-4H3,(H,23,24)/t17-,18-,19-,20-/m0/s1
InChIKey
WWGVIIVMPMBQFV-MUGJNUQGSA-N
Compound name
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]heptan-2-yl] (2S)-2-formamido-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

905
Patents

397.28284 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.29012 209.2
[M+Na]+ 420.27206 207.6
[M-H]- 396.27556 210.7
[M+NH4]+ 415.31666 211.9
[M+K]+ 436.24600 210.4
[M+H-H2O]+ 380.28010 195.2
[M+HCOO]- 442.28104 223.2
[M+CH3COO]- 456.29669 232.5
[M+Na-2H]- 418.25751 202.0
[M]+ 397.28229 224.3
[M]- 397.28339 224.3
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

patents stripe