CID 497924

Azt-phen

Structural Information

Molecular Formula
C21H22N6O8
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)N=[N+]=[N-]
InChI
InChI=1S/C21H22N6O8/c1-11-9-27(21(33)24-17(11)28)16-8-13(25-26-22)15(35-16)10-34-20(32)18(29)23-14(19(30)31)7-12-5-3-2-4-6-12/h2-6,9,13-16H,7-8,10H2,1H3,(H,23,29)(H,30,31)(H,24,28,33)/t13-,14?,15+,16+/m0/s1
InChIKey
HEPUGJDMTRXBSG-QWICORGASA-N
Compound name
2-[[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-oxoacetyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.1499 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.15718 208.5
[M+Na]+ 509.13912 209.7
[M-H]- 485.14262 216.5
[M+NH4]+ 504.18372 210.6
[M+K]+ 525.11306 203.8
[M+H-H2O]+ 469.14716 201.7
[M+HCOO]- 531.14810 228.8
[M+CH3COO]- 545.16375 236.2
[M+Na-2H]- 507.12457 210.7
[M]+ 486.14935 206.6
[M]- 486.15045 206.6
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.