CID 492995

Azt-ileu

Structural Information

Molecular Formula
C18H24N6O8
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)C(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]
InChI
InChI=1S/C18H24N6O8/c1-4-8(2)13(16(27)28)20-15(26)17(29)31-7-11-10(22-23-19)5-12(32-11)24-6-9(3)14(25)21-18(24)30/h6,8,10-13H,4-5,7H2,1-3H3,(H,20,26)(H,27,28)(H,21,25,30)/t8-,10-,11+,12+,13-/m0/s1
InChIKey
MTWLLAMDWKBXKR-FXAPSIEYSA-N
Compound name
(2S,3S)-2-[[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-oxoacetyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

452.16556 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.17284 201.1
[M+Na]+ 475.15478 202.9
[M-H]- 451.15828 206.1
[M+NH4]+ 470.19938 205.4
[M+K]+ 491.12872 198.3
[M+H-H2O]+ 435.16282 196.0
[M+HCOO]- 497.16376 220.4
[M+CH3COO]- 511.17941 231.7
[M+Na-2H]- 473.14023 201.4
[M]+ 452.16501 200.1
[M]- 452.16611 200.1
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.