CID 3012029

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

Structural Information

Molecular Formula
C18H21N3O6S
SMILES
COC(=O)CCC(=O)NC[C@@H]1CC[C@@H](O1)N2C=C(C(=O)NC2=O)C3=CC=CS3
InChI
InChI=1S/C18H21N3O6S/c1-26-16(23)7-5-14(22)19-9-11-4-6-15(27-11)21-10-12(13-3-2-8-28-13)17(24)20-18(21)25/h2-3,8,10-11,15H,4-7,9H2,1H3,(H,19,22)(H,20,24,25)/t11-,15+/m0/s1
InChIKey
UKNFWEZHCVGKNV-XHDPSFHLSA-N
Compound name
methyl 4-[[(2S,5R)-5-(2,4-dioxo-5-thiophen-2-ylpyrimidin-1-yl)oxolan-2-yl]methylamino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.1151 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.12238 193.4
[M+Na]+ 430.10432 199.4
[M-H]- 406.10782 200.8
[M+NH4]+ 425.14892 202.9
[M+K]+ 446.07826 196.7
[M+H-H2O]+ 390.11236 185.9
[M+HCOO]- 452.11330 207.7
[M+CH3COO]- 466.12895 217.5
[M+Na-2H]- 428.08977 188.9
[M]+ 407.11455 197.6
[M]- 407.11565 197.6
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.