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]+ 354.26390 193.6
[M+Na]+ 376.24584 194.3
[M-H]- 352.24934 192.4
[M+NH4]+ 371.29044 205.9
[M+K]+ 392.21978 192.2
[M+H-H2O]+ 336.25388 186.4
[M+HCOO]- 398.25482 206.0
[M+CH3COO]- 412.27047 214.1
[M+Na-2H]- 374.23129 184.9
[M]+ 353.25607 194.6
[M]- 353.25717 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.