CID 6479911

2-butenoic acid, 4-[[[(2s,5r)-5-[3,4-dihydro-2,4-dioxo-5-(2-thienyl)-1(2h)-pyrimidinyl]tetrahydro-2-furanyl]methyl]amino]-4-oxo-, ethyl ester, (2e)-

Structural Information

Molecular Formula
C19H21N3O6S
SMILES
CCOC(=O)/C=C/C(=O)NC[C@@H]1CC[C@@H](O1)N2C=C(C(=O)NC2=O)C3=CC=CS3
InChI
InChI=1S/C19H21N3O6S/c1-2-27-17(24)8-6-15(23)20-10-12-5-7-16(28-12)22-11-13(14-4-3-9-29-14)18(25)21-19(22)26/h3-4,6,8-9,11-12,16H,2,5,7,10H2,1H3,(H,20,23)(H,21,25,26)/b8-6+/t12-,16+/m0/s1
InChIKey
VBDMNXUTKRBLCG-PRWLWDESSA-N
Compound name
ethyl (E)-4-[[(2S,5R)-5-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)oxolan-2-yl]methylamino]-4-oxobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.1151 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.12238 197.6
[M+Na]+ 442.10432 203.5
[M-H]- 418.10782 204.9
[M+NH4]+ 437.14892 206.7
[M+K]+ 458.07826 200.0
[M+H-H2O]+ 402.11236 190.1
[M+HCOO]- 464.11330 211.7
[M+CH3COO]- 478.12895 219.2
[M+Na-2H]- 440.08977 192.6
[M]+ 419.11455 201.4
[M]- 419.11565 201.4
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.