CID 480248

Tryptophan-2',3'-didehydro-3'-deoxythymidine conjugate

Structural Information

Molecular Formula
C21H22N4O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)[C@H](CC3=CNC4=CC=CC=C43)N
InChI
InChI=1S/C21H22N4O5/c1-12-10-25(21(28)24-19(12)26)18-7-6-14(30-18)11-29-20(27)16(22)8-13-9-23-17-5-3-2-4-15(13)17/h2-7,9-10,14,16,18,23H,8,11,22H2,1H3,(H,24,26,28)/t14-,16-,18+/m0/s1
InChIKey
UFCNYYXPEBRBQV-QILLFSRXSA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.15903 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.16631 194.7
[M+Na]+ 433.14825 202.3
[M-H]- 409.15175 200.9
[M+NH4]+ 428.19285 202.3
[M+K]+ 449.12219 197.8
[M+H-H2O]+ 393.15629 185.7
[M+HCOO]- 455.15723 211.2
[M+CH3COO]- 469.17288 203.4
[M+Na-2H]- 431.13370 192.6
[M]+ 410.15848 196.7
[M]- 410.15958 196.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.