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]+ 408.156536 191.5
[M+Na]+ 430.138478 196.6
[M-H]- 406.141984 192.8
[M+NH4]+ 425.183083 197.8
[M+K]+ 446.112418 193.7
[M+H-H2O]+ 390.146520 180.5
[M+HCOO]- 452.147461 207.9
[M+CH3COO]- 466.163111 222.6
[M+Na-2H]- 428.123926 190.2
[M]+ 407.14871142 193.9
[M]- 407.14980858 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.