CID 483697

Mono-(3'-azido-3'-deoxythymidin-5'-yl) ester 1,5-pentanedioic acid

Structural Information

Molecular Formula
C15H19N5O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCC(=O)O)N=[N+]=[N-]
InChI
InChI=1S/C15H19N5O7/c1-8-6-20(15(25)17-14(8)24)11-5-9(18-19-16)10(27-11)7-26-13(23)4-2-3-12(21)22/h6,9-11H,2-5,7H2,1H3,(H,21,22)(H,17,24,25)/t9-,10+,11+/m0/s1
InChIKey
AICHWAOJFIZLTA-HBNTYKKESA-N
Compound name
5-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.12845 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.13573 184.3
[M+Na]+ 404.11767 189.2
[M-H]- 380.12117 189.4
[M+NH4]+ 399.16227 192.1
[M+K]+ 420.09161 182.8
[M+H-H2O]+ 364.12571 179.4
[M+HCOO]- 426.12665 206.2
[M+CH3COO]- 440.14230 214.8
[M+Na-2H]- 402.10312 187.7
[M]+ 381.12790 184.4
[M]- 381.12900 184.4
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.