CID 478207

3'-azido-2',3'-didehydro-5'-o-methylamino-l-phenylalaninyl thymidine

Structural Information

Molecular Formula
C21H25N7O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NC)N=[N+]=[N-]
InChI
InChI=1S/C21H25N7O6/c1-12-10-28(20(31)25-18(12)29)17-9-14(26-27-22)16(34-17)11-33-21(32)24-15(19(30)23-2)8-13-6-4-3-5-7-13/h3-7,10,14-17H,8-9,11H2,1-2H3,(H,23,30)(H,24,32)(H,25,29,31)/t14-,15-,16+,17+/m0/s1
InChIKey
LBSXGQRCUCOIEO-MWDXBVQZSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

471.18665 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.19393 208.7
[M+Na]+ 494.17587 210.1
[M-H]- 470.17937 217.8
[M+NH4]+ 489.22047 212.1
[M+K]+ 510.14981 203.4
[M+H-H2O]+ 454.18391 201.2
[M+HCOO]- 516.18485 231.9
[M+CH3COO]- 530.20050 238.9
[M+Na-2H]- 492.16132 212.2
[M]+ 471.18610 206.5
[M]- 471.18720 206.5
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.