CID 5274008

10-undecenoic acid, 11-[1,2,3,4-tetrahydro-2,4-dioxo-1-[(2r,5s)-tetrahydro-5-(hydroxymethyl)-2-furanyl]-5-pyrimidinyl]-, methyl ester, (10e)-

Structural Information

Molecular Formula
C21H32N2O6
SMILES
COC(=O)CCCCCCCC/C=C/C1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)CO
InChI
InChI=1S/C21H32N2O6/c1-28-19(25)11-9-7-5-3-2-4-6-8-10-16-14-23(21(27)22-20(16)26)18-13-12-17(15-24)29-18/h8,10,14,17-18,24H,2-7,9,11-13,15H2,1H3,(H,22,26,27)/b10-8+/t17-,18+/m0/s1
InChIKey
XYTATTTXIFPRJO-MUJYHSJXSA-N
Compound name
methyl (E)-11-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]undec-10-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.22604 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.23332 199.0
[M+Na]+ 431.21526 203.3
[M-H]- 407.21876 200.0
[M+NH4]+ 426.25986 206.0
[M+K]+ 447.18920 199.1
[M+H-H2O]+ 391.22330 189.9
[M+HCOO]- 453.22424 213.1
[M+CH3COO]- 467.23989 218.3
[M+Na-2H]- 429.20071 195.2
[M]+ 408.22549 202.9
[M]- 408.22659 202.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.