CID 10854587

Tumonoic acid a

Structural Information

Molecular Formula
C19H33NO4
SMILES
CCCCCCC/C=C(\C)/[C@H]([C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)O
InChI
InChI=1S/C19H33NO4/c1-4-5-6-7-8-9-11-14(2)17(21)15(3)18(22)20-13-10-12-16(20)19(23)24/h11,15-17,21H,4-10,12-13H2,1-3H3,(H,23,24)/b14-11+/t15-,16+,17-/m1/s1
InChIKey
JFFANXXIOVCBBG-PYIPWEHNSA-N
Compound name
(2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

339.24097 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.24825 189.4
[M+Na]+ 362.23019 190.0
[M-H]- 338.23369 186.9
[M+NH4]+ 357.27479 201.5
[M+K]+ 378.20413 187.4
[M+H-H2O]+ 322.23823 182.5
[M+HCOO]- 384.23917 200.6
[M+CH3COO]- 398.25482 209.4
[M+Na-2H]- 360.21564 180.7
[M]+ 339.24042 188.2
[M]- 339.24152 188.2
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