CID 6476137

Hexanoic acid, 6-[[3-[1-[2,5-dihydro-5-(hydroxymethyl)-2-furanyl]-1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl]-1-oxo-2-propenyl]amino]-, methyl ester

Structural Information

Molecular Formula
C19H25N3O7
SMILES
COC(=O)CCCCCNC(=O)/C=C/C1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO
InChI
InChI=1S/C19H25N3O7/c1-28-17(25)5-3-2-4-10-20-15(24)8-6-13-11-22(19(27)21-18(13)26)16-9-7-14(12-23)29-16/h6-9,11,14,16,23H,2-5,10,12H2,1H3,(H,20,24)(H,21,26,27)/b8-6+/t14-,16+/m0/s1
InChIKey
XWUITIRFSCTUJM-AFDQWNBZSA-N
Compound name
methyl 6-[[(E)-3-[1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.16925 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.17653 194.3
[M+Na]+ 430.15847 199.2
[M-H]- 406.16197 196.3
[M+NH4]+ 425.20307 200.8
[M+K]+ 446.13241 196.1
[M+H-H2O]+ 390.16651 185.1
[M+HCOO]- 452.16745 210.9
[M+CH3COO]- 466.18310 219.4
[M+Na-2H]- 428.14392 192.1
[M]+ 407.16870 198.1
[M]- 407.16980 198.1
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.