CID 11718111

N-methyl-2-pyrrolidone-5-carboxylic acid, 3'-azido-3'-deoxythymidine-5'-yl ester

Structural Information

Molecular Formula
C16H20N6O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C3CCC(=O)N3C)N=[N+]=[N-]
InChI
InChI=1S/C16H20N6O6/c1-8-6-22(16(26)18-14(8)24)13-5-9(19-20-17)11(28-13)7-27-15(25)10-3-4-12(23)21(10)2/h6,9-11,13H,3-5,7H2,1-2H3,(H,18,24,26)/t9-,10?,11+,13+/m0/s1
InChIKey
FLYYAMCBBLDXBL-CRNUTNLBSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-5-oxopyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.14444 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15172 189.8
[M+Na]+ 415.13366 195.5
[M-H]- 391.13716 198.7
[M+NH4]+ 410.17826 198.3
[M+K]+ 431.10760 188.5
[M+H-H2O]+ 375.14170 184.7
[M+HCOO]- 437.14264 211.3
[M+CH3COO]- 451.15829 219.4
[M+Na-2H]- 413.11911 190.9
[M]+ 392.14389 187.9
[M]- 392.14499 187.9
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.