CID 3073652

1-(n-tert-carbobenzyloxymethyl)leucyloxymethyl-5-fluorouracil

Structural Information

Molecular Formula
C19H22FN3O6
SMILES
CC(C)C[C@@H](C(=O)OCN1C=C(C(=O)NC1=O)F)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H22FN3O6/c1-12(2)8-15(21-19(27)28-10-13-6-4-3-5-7-13)17(25)29-11-23-9-14(20)16(24)22-18(23)26/h3-7,9,12,15H,8,10-11H2,1-2H3,(H,21,27)(H,22,24,26)/t15-/m0/s1
InChIKey
YPGHYJPPGGZPMI-HNNXBMFYSA-N
Compound name
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.14926 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.15654 191.5
[M+Na]+ 430.13848 196.6
[M-H]- 406.14198 192.8
[M+NH4]+ 425.18308 197.8
[M+K]+ 446.11242 193.7
[M+H-H2O]+ 390.14652 180.5
[M+HCOO]- 452.14746 207.9
[M+CH3COO]- 466.16311 222.6
[M+Na-2H]- 428.12393 190.2
[M]+ 407.14871 193.9
[M]- 407.14981 193.9
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.