CID 10498274

Methyl tumonoate a

Structural Information

Molecular Formula
C20H35NO4
SMILES
CCCCCCC/C=C(\C)/[C@H]([C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC)O
InChI
InChI=1S/C20H35NO4/c1-5-6-7-8-9-10-12-15(2)18(22)16(3)19(23)21-14-11-13-17(21)20(24)25-4/h12,16-18,22H,5-11,13-14H2,1-4H3/b15-12+/t16-,17+,18-/m1/s1
InChIKey
SZDORSKCYIOHRW-HOOHWIHRSA-N
Compound name
methyl (2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.25662 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.263896 193.6
[M+Na]+ 376.245838 194.3
[M-H]- 352.249344 192.4
[M+NH4]+ 371.290443 205.9
[M+K]+ 392.219778 192.2
[M+H-H2O]+ 336.253880 186.4
[M+HCOO]- 398.254821 206.0
[M+CH3COO]- 412.270471 214.1
[M+Na-2H]- 374.231286 184.9
[M]+ 353.25607142 194.6
[M]- 353.25716858 194.6
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

No patent data available for this compound.