CID 53493313

Ethyl tumonoate a

Structural Information

Molecular Formula
C21H37NO4
SMILES
CCCCCCC/C=C(\C)/[C@H]([C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCC)O
InChI
InChI=1S/C21H37NO4/c1-5-7-8-9-10-11-13-16(3)19(23)17(4)20(24)22-15-12-14-18(22)21(25)26-6-2/h13,17-19,23H,5-12,14-15H2,1-4H3/b16-13+/t17-,18+,19-/m1/s1
InChIKey
ATSNGULFDLCUIL-BFJJTLHJSA-N
Compound name
ethyl (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

1
References

0
Patents

367.27225 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.27953 198.1
[M+Na]+ 390.26147 198.4
[M-H]- 366.26497 196.7
[M+NH4]+ 385.30607 209.9
[M+K]+ 406.23541 196.1
[M+H-H2O]+ 350.26951 190.8
[M+HCOO]- 412.27045 210.2
[M+CH3COO]- 426.28610 217.0
[M+Na-2H]- 388.24692 188.9
[M]+ 367.27170 199.5
[M]- 367.27280 199.5
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.