CID 25058107

Tumonoic acid e

Structural Information

Molecular Formula
C18H31NO4
SMILES
CCCCC(C)/C=C(\C)/[C@@H]([C@H](C)C(=O)N1CCC[C@H]1C(=O)O)O
InChI
InChI=1S/C18H31NO4/c1-5-6-8-12(2)11-13(3)16(20)14(4)17(21)19-10-7-9-15(19)18(22)23/h11-12,14-16,20H,5-10H2,1-4H3,(H,22,23)/b13-11+/t12?,14-,15-,16-/m0/s1
InChIKey
UUFOMZNZQYHUJH-UKUODDPASA-N
Compound name
(2S)-1-[(E,2S,3R)-3-hydroxy-2,4,6-trimethyldec-4-enoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

325.2253 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.23258 184.3
[M+Na]+ 348.21452 185.1
[M-H]- 324.21802 182.2
[M+NH4]+ 343.25912 196.9
[M+K]+ 364.18846 183.3
[M+H-H2O]+ 308.22256 177.9
[M+HCOO]- 370.22350 194.9
[M+CH3COO]- 384.23915 207.5
[M+Na-2H]- 346.19997 175.0
[M]+ 325.22475 182.2
[M]- 325.22585 182.2
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